Molecule card · MolClass #32356
14732549
14732549: 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
- 14732549Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32356
- InChIKey
- QRXZLGZTRRMYIQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)Cl)Cl)OCc2cnc(Cl)s2
- Standard InChI
- InChI=1S/C11H7Cl3N2O2S/c12-8-2-1-6(3-9(8)13)16-11(17)18-5-7-4-15-10(14)19-7/h1-4H,5H2,(H,16,17)
- Stored Murcko scaffold
- n1csc(c1)CO[CH]Nc2ccccc2
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.
- 14729756#48536
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.611 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.853
- 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 · 14732549