Molecule card · MolClass #31163
4247873
4247873: 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
- 4247873Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31163
- InChIKey
- FAWHICXLSKPQDK-CYVLTUHYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(CC3(O)(C(=O)Nc2ccccc23))=NO
- Standard InChI
- InChI=1S/C17H16N2O4/c1-23-12-8-6-11(7-9-12)15(19-22)10-17(21)13-4-2-3-5-14(13)18-16(17)20/h2-9,21-22H,10H2,1H3,(H,18,20)/b19-15-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CC2[CH]Nc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.418
- 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 · 4247873