Title: molecular fingerprints
Long Title: IUPAC Gold Book - molecular fingerprints
DOI: 10.1351/goldbook.11474
Status: current

Definition
Descriptions of the structure of a molecule calculated from the properties of each of its atoms and bonds that are then usually condensed into a fixed-length string by a hashing algorithm.

Related Terms
- Daylight fingerprints: https://goldbook.iupac.org//terms/view/11432
- algorithm: https://goldbook.iupac.org//terms/view/11405
- circular fingerprints: https://goldbook.iupac.org//terms/view/11422
- extended connectivity fingerprints: https://goldbook.iupac.org//terms/view/11443
- functional class fingerprints: https://goldbook.iupac.org//terms/view/11449
- hashing: https://goldbook.iupac.org//terms/view/11454
- path fingerprints: https://goldbook.iupac.org//terms/view/11483

Source
- PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 250 (https://doi.org/10.1515/pac-2012-1204)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/11474/html
- json: https://goldbook.iupac.org/terms/view/11474/json
- xml: https://goldbook.iupac.org/terms/view/11474/xml

Citation: Citation: 'molecular fingerprints' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11474
License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.
Collection: If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org .
Disclaimer: The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.
Accessed: 2026-05-17T23:41:06+00:00