Molecule card · MolClass #15919
2061676
2061676: 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
- 15919
- InChIKey
- LGPGJLWPLPLZAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cncn1)c2ccc(cc2Br)Br
- Standard InChI
- InChI=1S/C10H7Br2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
- Stored Murcko scaffold
- n1cnn(c1)C[CH]c2ccccc2
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.
- ZINC14143720#23600
- 857147#28537
- 51087915#31444
- 24817995#37689
- 864853#42161
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.99 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.503
- 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 · 2061676