Molecule card · MolClass #80728
SEW 06408
SEW 06408: 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
- SEW 06408Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80728
- InChIKey
- JEKRIKVKQQSTEA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(c1)NS(=O)(=O)c3ccc(c2ccno2)s3)n4cccc4
- Standard InChI
- InChI=1S/C18H15N3O3S2/c1-13-4-5-15(21-10-2-3-11-21)14(12-13)20-26(22,23)18-7-6-17(25-18)16-8-9-19-24-16/h2-12,20H,1H3
- Stored Murcko scaffold
- n1oc(cc1)-c2sc(SNc3ccccc3-n4cccc4)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.181
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 06408