Molecule card · MolClass #31050
49818651
49818651: 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
- 49818651Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31050
- InChIKey
- Not recorded
- Canonical SMILES
- CN(C(=O)c1ccccc1c2ncc[nH]2)C4CCCN(Cc3ccccc3(F))C4
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc[nH]c1-c2ccccc2[CH][N]C3CN(Cc4ccccc4)CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.729
- 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 · 49818651