Molecule card · MolClass #14905
1920313
1920313: 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
- 14905
- InChIKey
- KIDHLZCGSSOAPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c3ncnc4c(cc(c2c34)Br)Br
- Standard InChI
- InChI=1S/C15H6Br2N2O/c16-9-5-10(17)14-12-11(9)15(20)8-4-2-1-3-7(8)13(12)18-6-19-14/h1-6H
- Stored Murcko scaffold
- n1cnc2c3ccccc3cc4cccc1c42
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.
- 846218#38595
- Oc1cc(c2ncnc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151004
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.029 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.563
- 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 · 1920313