Molecule card · MolClass #15969
2067785
2067785: 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
- 15969
- InChIKey
- LOZDFXHFHCBDCN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2nc(Br)sc2(Cc1ccc(C)cc1)
- Standard InChI
- InChI=1S/C13H13BrN2OS/c1-8-3-5-10(6-4-8)7-11-12(15-9(2)17)16-13(14)18-11/h3-6H,7H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1csc(c1)Cc2ccccc2
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.
- 1298659#18183
- 24831078#48971
- 24805849#49427
- Nc1sc(Cc2cccc(Cl)c2Cl)cn1#153364
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.856
- 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 · 2067785