Molecule card · MolClass #30985
7969491
7969491: 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
- 7969491Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30985
- InChIKey
- MSISWOXXFIZXLW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(s1)S(=O)(=O)NCCc2cn3ccsc3(n2)
- Standard InChI
- InChI=1S/C13H15N3O2S3/c1-2-11-3-4-12(20-11)21(17,18)14-6-5-10-9-16-7-8-19-13(16)15-10/h3-4,7-9,14H,2,5-6H2,1H3
- Stored Murcko scaffold
- n1c2sccn2cc1CCNSc3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.196
- 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 · 7969491