Molecule card · MolClass #24626
2026-4118
2026-4118: 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
- Imported compound names
- 2026-4118Compound aggregation · compound_name
- MolClass ID
- 24626
- InChIKey
- WZRWBZRLRXGXTQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1Br)C(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C15H14BrNO2/c1-2-19-14-9-8-11(10-13(14)16)15(18)17-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.129
- 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.
Compound aggregation
Dataset #16 · 2026-4118