Molecule card · MolClass #29073
22414886
22414886: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22414886Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29073
- InChIKey
- ZIDJLIJDLKCTSV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2c(CC(=O)O)noc12
- Standard InChI
- InChI=1S/C10H9NO3/c1-6-3-2-4-7-8(5-9(12)13)11-14-10(6)7/h2-4H,5H2,1H3,(H,12,13)
- Stored Murcko scaffold
- n1oc2ccccc2c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 01299#1165
- Zonisamide#9243
- ZINC27412764#23576
- 26727296#28264
- 26727469#28700
- 17410541#28829
- 22414027#36826
- [Na+].[O-]S(=N)(=O)Cc1noc2ccccc12#154108
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.708
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22414886