Molecule card · MolClass #31554
49672217
49672217: 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
- 49672217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31554
- InChIKey
- HUIKNHXZBHSIGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2N=C(OC(=O)c12)c3ccco3
- Standard InChI
- InChI=1S/C13H9NO3/c1-8-4-2-5-9-11(8)13(15)17-12(14-9)10-6-3-7-16-10/h2-7H,1H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3occc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.318
- 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 · 49672217