Molecule card · MolClass #24421
4896-5243
4896-5243: 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
- 4896-5243Compound aggregation · compound_name
- MolClass ID
- 24421
- InChIKey
- XNTMRKYKVLEFLO-ZSOIEALJSA-N
- Canonical SMILES
- CCOc1ccc(c(c1)C=C3C(=O)Nc2ccc(cc23)Br)Br
- Standard InChI
- InChI=1S/C17H13Br2NO2/c1-2-22-12-4-5-15(19)10(7-12)8-14-13-9-11(18)3-6-16(13)20-17(14)21/h3-9H,2H2,1H3,(H,20,21)/b14-8-
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.098 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.035
- 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 · 4896-5243