Molecule card · MolClass #24843
C722-0419
C722-0419: 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
- C722-0419Compound aggregation · compound_name
- MolClass ID
- 24843
- InChIKey
- XTRIGLVCFNNXOB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c(C(=O)Nc1cc(C)cc(C)c1)c(C)n2(C)
- Standard InChI
- InChI=1S/C19H24N2O3/c1-7-24-19(23)17-13(4)16(14(5)21(17)6)18(22)20-15-9-11(2)8-12(3)10-15/h8-10H,7H2,1-6H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2cc[nH]c2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.675
- 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 · C722-0419