Molecule card · MolClass #27574
85270383
85270383: 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
- 85270383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27574
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)c2n[nH]c(n2)SCC(=O)C4=C(N)N(C3CC3)C(=O)NC4(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c(nc1-c2ccccc2)SC[CH]C=3[CH]N[CH]N(C3)C4CC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.723
- 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 · 85270383