Molecule card · MolClass #35385
4264556
4264556: 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
- 4264556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35385
- InChIKey
- RJNWHGNGUMPCAF-XFFZJAGNSA-N
- Canonical SMILES
- Cc4ccc(C=C2C(=O)n1nc(nc1S2)c3cccs3)o4
- Standard InChI
- InChI=1S/C14H9N3O2S2/c1-8-4-5-9(19-8)7-11-13(18)17-14(21-11)15-12(16-17)10-3-2-6-20-10/h2-7H,1H3/b11-7-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3occc3)-c4sccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.891
- 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 · 4264556