Molecule card · MolClass #24751
6060-0132
6060-0132: 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
- 6060-0132Compound aggregation · compound_name
- MolClass ID
- 24751
- InChIKey
- RFHHHSXGBAYTFL-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCc3ccc(c1ccc(cc1)Br)n3(CCc2ccccc2)
- Standard InChI
- InChI=1S/C21H20BrNO2/c22-18-8-6-17(7-9-18)20-12-10-19(11-13-21(24)25)23(20)15-14-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2,(H,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccn2CCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.348
- 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 · 6060-0132