Molecule card · MolClass #33543
49666225
49666225: 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
- 49666225Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33543
- InChIKey
- NOWCXGQSJPMTNV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3ccnc2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C14H12ClN3/c1-9-7-10(2)18(17-9)14-5-6-16-13-8-11(15)3-4-12(13)14/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)-n3nccc3
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.
- 1911958#16117
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.719 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.305
- 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 · 49666225