Molecule card · MolClass #28804
85198162
85198162: 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
- 85198162Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28804
- InChIKey
- Not recorded
- Canonical SMILES
- CCCC(c1ccc2[nH]ccc2(c1))=C4c5ccccc5(C(=O)N4(c3ccccc3))
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]c3ccccc3C2=Cc4ccc5[nH]ccc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.583
- 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 · 85198162