Molecule card · MolClass #15950
2069169
2069169: 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
- 15950
- InChIKey
- JEWZMLSLWGMRTC-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)N1CCN=C1SCC2CCCNC2
- Standard InChI
- InChI=1S/C10H13N3O2S2/c1-17(14,15)13-6-5-12-10(13)16-8-9-3-2-4-11-7-9/h2-4,7H,5-6,8H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CSC2=NCCN2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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 · 2069169