Molecule card · MolClass #26572
14739043
14739043: 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
- 14739043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26572
- InChIKey
- GRLMWLSCQPITMV-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CN3C(c1ccc(cc1)Cl)N3(C2))
- Standard InChI
- InChI=1S/C12H15ClN2/c1-12(2)7-14-11(15(14)8-12)9-3-5-10(13)6-4-9/h3-6,11H,7-8H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2N3N2CCC3
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
- 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
- 6.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.596
- 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 · 14739043