Molecule card · MolClass #15213
1949871
1949871: 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
- 15213
- InChIKey
- NJXUWNPJFNWEEJ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(NC(=O)c1ccc(o1)Br)s2
- Standard InChI
- InChI=1S/C9H8BrN3O2S/c1-2-7-12-13-9(16-7)11-8(14)5-3-4-6(10)15-5/h3-4H,2H2,1H3,(H,11,13,14)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2occc2
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.
No other molecules currently have this stored scaffold.
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
- 96.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.115
- 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 · 1949871