Molecule card · MolClass #24419
4896-5188
4896-5188: 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
- 4896-5188Compound aggregation · compound_name
- MolClass ID
- 24419
- InChIKey
- MNFFIIITZCYDIF-MLPAPPSSSA-N
- Canonical SMILES
- OC(=O)COc3ccc(cc3(C=C2C(=O)Nc1ccc(cc12)Br))Br
- Standard InChI
- InChI=1S/C17H11Br2NO4/c18-10-2-4-15(24-8-16(21)22)9(5-10)6-13-12-7-11(19)1-3-14(12)20-17(13)23/h1-7H,8H2,(H,20,23)(H,21,22)/b13-6-
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.081 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.994
- 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 · 4896-5188