Molecule card · MolClass #32992
49717119
49717119: 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
- 49717119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32992
- InChIKey
- NTUCDNWLZLXIGS-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(NS(=O)(=O)c2ccc(c1ccc(O)nn1)s2)c3cccs3
- Standard InChI
- InChI=1S/C16H17N3O3S3/c1-2-4-12(13-5-3-10-23-13)19-25(21,22)16-9-7-14(24-16)11-6-8-15(20)18-17-11/h3,5-10,12,19H,2,4H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1nc(ccc1)-c2sc(SNCc3sccc3)cc2
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.
- 49731235#34144
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.052
- 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 · 49717119