Molecule card · MolClass #24763
8005-4986
8005-4986: 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
- 8005-4986Compound aggregation · compound_name
- MolClass ID
- 24763
- InChIKey
- OSDBVARFQCCGDE-HAHDFKILSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)CC(C)=NNC(=O)COc2ccc(C)cc2Br
- Standard InChI
- InChI=1S/C20H22BrN3O3/c1-13-4-7-16(8-5-13)22-19(25)11-15(3)23-24-20(26)12-27-18-9-6-14(2)10-17(18)21/h4-10H,11-12H2,1-3H3,(H,22,25)(H,24,26)/b23-15-
- Stored Murcko scaffold
- N(=CC[CH]Nc1ccccc1)N[CH]COc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.372
- 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 · 8005-4986