Molecule card · MolClass #31326
74374083
74374083: 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
- 74374083Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31326
- InChIKey
- Not recorded
- Canonical SMILES
- CN(C)CC=CC(=O)Nc1cccc(c1)c4c[nH]c5ncnc(Oc2ccc(cc2(F))NC(=O)CC(=O)Nc3ccc(F)cc3)c45
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2[nH]cc(-c3ccccc3)c2c1Oc4ccc(cc4)N[CH]C[CH]Nc5ccccc5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 625.626 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.632
- 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 · 74374083