Molecule card · MolClass #34371
49671570
49671570: 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
- 49671570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34371
- InChIKey
- UUZBKRFDIGABAB-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CC(=O)NC(=O)c1ccccc1(O))
- Standard InChI
- InChI=1S/C16H15NO4/c1-21-14-9-5-2-6-11(14)10-15(19)17-16(20)12-7-3-4-8-13(12)18/h2-9,18H,10H2,1H3,(H,17,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]Cc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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 · 49671570