Molecule card · MolClass #31053
85146799
85146799: 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
- 85146799Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31053
- InChIKey
- Not recorded
- Canonical SMILES
- Cn4c1ccc(cc1c(c2cccs2)c4(c3ccsc3))c5ccc6[nH]ccc6(c5)
- Standard InChI
- null
- Stored Murcko scaffold
- s1ccc(c1)-c2[nH]c3ccc(cc3c2-c4sccc4)-c5ccc6[nH]ccc6c5
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
- 0
- 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
- 77.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.8
- 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 · 85146799