Molecule card · MolClass #24427
5186-0398
5186-0398: 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
- 5186-0398Compound aggregation · compound_name
- MolClass ID
- 24427
- InChIKey
- OTCVEBGHBZITPZ-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c1ccc(cc1)Nc2nc(cs2)c3ccc(O)c(O)c3
- Standard InChI
- InChI=1S/C15H13N3O4S2/c16-24(21,22)11-4-2-10(3-5-11)17-15-18-12(8-23-15)9-1-6-13(19)14(20)7-9/h1-8,19-20H,(H,17,18)(H2,16,21,22)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.878
- 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.
Compound aggregation
Dataset #16 · 5186-0398