Molecule card · MolClass #32229
14733332
14733332: 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
- 14733332Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32229
- InChIKey
- LBAFURBQIAJSLW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cnc(nc1Sc2cccc(c2)Cl)N(C)C
- Standard InChI
- InChI=1S/C13H14ClN3OS/c1-17(2)13-15-8-11(18-3)12(16-13)19-10-6-4-5-9(14)7-10/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)cc1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.487
- 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 · 14733332