Molecule card · MolClass #17649
1909440
1909440: 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
- MolClass ID
- 17649
- InChIKey
- DETBZKQJEGPRNY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1cccc(c1)OS(=O)(=O)c3ccc(c2csnn2)s3
- Standard InChI
- InChI=1S/C14H11N3O4S3/c1-9(18)15-10-3-2-4-11(7-10)21-24(19,20)14-6-5-13(23-14)12-8-22-17-16-12/h2-8H,1H3,(H,15,18)
- Stored Murcko scaffold
- n1nc(cs1)-c2sc(SOc3ccccc3)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
- 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
- 163.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.105
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1909440