Molecule card · MolClass #33094
14730607
14730607: 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
- 14730607Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33094
- InChIKey
- PNUOGHPAUCBZDO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(c1)N3C(C)=Nc2cc(ccc2C3(=O))Cl
- Standard InChI
- InChI=1S/C16H14ClN3O/c1-9-6-10(2)18-15(7-9)20-11(3)19-14-8-12(17)4-5-13(14)16(20)21/h4-8H,1-3H3
- Stored Murcko scaffold
- n1ccccc1N2C=Nc3ccccc3[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.
- 7975438#42232
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.491
- 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 · 14730607