Molecule card · MolClass #17890
1908565
1908565: 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
- 17890
- InChIKey
- IOORNOVSNAOCSR-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(CNS(=O)(=O)c1ccc(cc1)Br)nnc2SC
- Standard InChI
- InChI=1S/C12H15BrN4O2S2/c1-3-17-11(15-16-12(17)20-2)8-14-21(18,19)10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)CNSc2ccccc2
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.
- 50086815#29931
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.794
- 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 · 1908565