Molecule card · MolClass #24453
8004-3093
8004-3093: 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
- 8004-3093Compound aggregation · compound_name
- MolClass ID
- 24453
- InChIKey
- CJJFAJACQXUONF-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(=CNc1ccc(cc1)Oc2ccc(cc2)Br)C(=O)C3)
- Standard InChI
- InChI=1S/C21H20BrNO3/c1-21(2)11-19(24)18(20(25)12-21)13-23-15-5-9-17(10-6-15)26-16-7-3-14(22)4-8-16/h3-10,13,23H,11-12H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)NC=C3[CH]CCC[CH]3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.751
- 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 · 8004-3093