Molecule card · MolClass #30858
22412840
22412840: 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
- 22412840Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30858
- InChIKey
- OMCKJQRQJCHNRN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3C=CC(=O)N(Cc1cccc(c1)Cl)c3(n2)
- Standard InChI
- InChI=1S/C17H15ClN2O/c1-11-8-12(2)19-17-15(11)6-7-16(21)20(17)10-13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1cccc2C=C[CH]N(c12)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.767 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.945
- 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 · 22412840