Molecule card · MolClass #15642
3121008
3121008: 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
- 15642
- InChIKey
- TYIACRYEESNXMH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2csc3nc(CNS(=O)(=O)c1ccccc1)cn23
- Standard InChI
- InChI=1S/C13H13N3O2S2/c1-10-9-19-13-15-11(8-16(10)13)7-14-20(17,18)12-5-3-2-4-6-12/h2-6,8-9,14H,7H2,1H3
- Stored Murcko scaffold
- n1c2sccn2cc1CNSc3ccccc3
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.
- 7971297#32901
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.991
- 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 · 3121008