Molecule card · MolClass #24422
4896-5245
4896-5245: 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
- 4896-5245Compound aggregation · compound_name
- MolClass ID
- 24422
- InChIKey
- UJECLVZGFYNCOJ-YBEGLDIGSA-N
- Canonical SMILES
- C=CCOc1cccc(c1)C=C3C(=O)Nc2ccc(cc23)Br
- Standard InChI
- InChI=1S/C18H14BrNO2/c1-2-8-22-14-5-3-4-12(9-14)10-16-15-11-13(19)6-7-17(15)20-18(16)21/h2-7,9-11H,1,8H2,(H,20,21)/b16-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.429
- 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 · 4896-5245