Molecule card · MolClass #28995
46501263
46501263: 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
- 46501263Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28995
- InChIKey
- JOAHCWIICCHHOU-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(CC)(C(=O)Nc1ccccc12)
- Standard InChI
- InChI=1S/C12H15NO/c1-3-12(4-2)9-7-5-6-8-10(9)13-11(12)14/h5-8H,3-4H2,1-2H3,(H,13,14)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.845
- 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 · 46501263