Molecule card · MolClass #33643
4245945
4245945: 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
- 4245945Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33643
- InChIKey
- Not recorded
- Canonical SMILES
- C1CCN(CC1)Cc2ccc(cc2)c3nn[nH]n3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccc(cc2)CN3CCCCC3
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.
- 4245945#48169
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.088
- 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 · 4245945