Molecule card · MolClass #29912
14730220
14730220: 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
- 14730220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29912
- InChIKey
- ZFPUFLVYWKJKKS-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NS(=O)(=O)c2ccc(c1csnn1)s2
- Standard InChI
- InChI=1S/C10H13N3O2S3/c1-3-7(2)12-18(14,15)10-5-4-9(17-10)8-6-16-13-11-8/h4-7,12H,3H2,1-2H3
- Stored Murcko scaffold
- n1nc(cs1)-c2sccc2
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.
- 14733354#29840
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.452
- 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 · 14730220