Molecule card · MolClass #27951
49644701
49644701: 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
- 49644701Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27951
- InChIKey
- IIPMLJBBBLAPFA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3(C)(CC(C)(C)Nc2ccccc23)
- Standard InChI
- InChI=1S/C19H23NO/c1-18(2)13-19(3,14-9-11-15(21-4)12-10-14)16-7-5-6-8-17(16)20-18/h5-12,20H,13H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3NCC2
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
- 1
- 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
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.075
- 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 · 49644701