Molecule card · MolClass #27302
857583
857583: 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
- 857583Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27302
- InChIKey
- Not recorded
- Canonical SMILES
- CN(C)C=Nc1[nH]cc2c3ccccc3(nc2(c1(C#N)))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2c-3c[nH]ccc13
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.
- 857583#36142
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.33
- 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 · 857583