Molecule card · MolClass #15993
1908979
1908979: 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
- 15993
- InChIKey
- QDEYJGWPBFPPNE-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(CS(=O)Cc1ccc(cc1)Br)nnc2S
- Standard InChI
- InChI=1S/C12H14BrN3OS2/c1-2-16-11(14-15-12(16)18)8-19(17)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,18)
- Stored Murcko scaffold
- n1nc([nH]c1)CSCc2ccccc2
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.
- 24821502#49154
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.179
- 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 · 1908979