Molecule card · MolClass #24821
C289-0621
C289-0621: 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
- C289-0621Compound aggregation · compound_name
- MolClass ID
- 24821
- InChIKey
- HFAJJKSAUASJLI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(=O)CCc1nc(no1)c2ccc(C)cc2)c3cccc(C)c3
- Standard InChI
- InChI=1S/C21H23N3O2/c1-4-24(18-7-5-6-16(3)14-18)20(25)13-12-19-22-21(23-26-19)17-10-8-15(2)9-11-17/h5-11,14H,4,12-13H2,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CC[CH][N]c3ccccc3
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.
- 3244778#10392
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · C289-0621