Molecule card · MolClass #34982
17512630
17512630: 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
- 17512630Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34982
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(CN1CCN(CC1)Cc2ccccc2Cl)N=Nc4c(O)[nH]c3ccccc34
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Nc1c[nH]c2ccccc12)[CH]CN3CCN(Cc4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.053
- 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 · 17512630