Molecule card · MolClass #15064
1240243
1240243: 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
- 15064
- InChIKey
- DKQWRKBVUFBHJS-UHFFFAOYSA-N
- Canonical SMILES
- C2Cc3nnc(COc1ccc(cc1)Br)n3(C2)
- Standard InChI
- InChI=1S/C12H12BrN3O/c13-9-3-5-10(6-4-9)17-8-12-15-14-11-2-1-7-16(11)12/h3-6H,1-2,7-8H2
- Stored Murcko scaffold
- n1nc2n(c1COc3ccccc3)CCC2
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.
- 24834924#41195
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.722
- 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 · 1240243