Molecule card · MolClass #32966
3713273
3713273: 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
- 3713273Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32966
- InChIKey
- CSOGDUZILGJWGR-RQZCQDPDSA-N
- Canonical SMILES
- Cc3cccc(N=CC1=C(O)Oc2ccccc2(C1(=O)))n3
- Standard InChI
- InChI=1S/C16H12N2O3/c1-10-5-4-8-14(18-10)17-9-12-15(19)11-6-2-3-7-13(11)21-16(12)20/h2-9,20H,1H3/b17-9+
- Stored Murcko scaffold
- n1ccccc1N=CC2=COc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.828
- 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 · 3713273