Molecule card · MolClass #24792
C126-0098
C126-0098: 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
- C126-0098Compound aggregation · compound_name
- MolClass ID
- 24792
- InChIKey
- XTUMXUFSSCLCCM-NTEUORMPSA-N
- Canonical SMILES
- CCN(CC)c1cc(C)c2cc(ccc2(n1))NC(=O)C=Cc3ccc(cc3)OC
- Standard InChI
- InChI=1S/C24H27N3O2/c1-5-27(6-2)23-15-17(3)21-16-19(10-13-22(21)26-23)25-24(28)14-9-18-7-11-20(29-4)12-8-18/h7-16H,5-6H2,1-4H3,(H,25,28)/b14-9+
- Stored Murcko scaffold
- n1cccc2cc(ccc12)N[CH]C=Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.503
- 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 · C126-0098