Molecule card · MolClass #31957
3711281
3711281: 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
- 3711281Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31957
- InChIKey
- DNMDQIKUGMACSK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ncnc2c3ccccc3(oc12))c4ccc(Cl)s4
- Standard InChI
- InChI=1S/C14H8ClN3O3S2/c15-10-5-6-11(22-10)23(19,20)18-14-13-12(16-7-17-14)8-3-1-2-4-9(8)21-13/h1-7H,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1NSc4sccc4
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
- 5
- 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
- 121.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.817 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 3711281