Molecule card · MolClass #31132
24785293
24785293: 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
- 24785293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31132
- InChIKey
- Not recorded
- Canonical SMILES
- NC=3Nc2nc1ccccc1n2C(N=3)c5c[nH]nc5(c4cccc(F)c4)
- Standard InChI
- null
- Stored Murcko scaffold
- N1=CNc2nc3ccccc3n2C1c4c[nH]nc4-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.587
- 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 · 24785293