Molecule card · MolClass #30901
24794714
24794714: 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
- 24794714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30901
- InChIKey
- LPYBZGHTHOZEDU-OUKQBFOZSA-N
- Canonical SMILES
- CC2(C)(CC(C=Cc1ccccc1)=Nc3ccccc3(N2))
- Standard InChI
- InChI=1S/C19H20N2/c1-19(2)14-16(13-12-15-8-4-3-5-9-15)20-17-10-6-7-11-18(17)21-19/h3-13,21H,14H2,1-2H3/b13-12+
- Stored Murcko scaffold
- N=1c2ccccc2NCCC1C=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
- 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
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.972
- 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 · 24794714