Molecule card · MolClass #35282
14733553
14733553: 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
- 14733553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35282
- InChIKey
- OFNHVVZCFVCUNC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CC(NC(=O)c2ccccc2)C(=O)NC(C)C(=O)O
- Standard InChI
- InChI=1S/C20H22N2O4/c1-13-8-10-15(11-9-13)12-17(19(24)21-14(2)20(25)26)22-18(23)16-6-4-3-5-7-16/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCCc2ccccc2
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.
- Bezafibrate#1653
- 1916979#12949
- BTB 13756#80876
- COc1ccc(CCNC(=O)c2ccccc2Cl)cc1OC#154178
- Nc1ccccc1C(=O)NCCc1ccc(Cl)cc1#154234
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.749
- 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 · 14733553