Molecule card · MolClass #24800
C168-0472
C168-0472: 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
- C168-0472Compound aggregation · compound_name
- MolClass ID
- 24800
- InChIKey
- KYYYXQTZBLESLP-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3C(=O)N(CC(C)C)C=C(C(=O)NC1CCCC(C)C1(C))c3(cc2(OC))
- Standard InChI
- InChI=1S/C24H34N2O4/c1-14(2)12-26-13-19(23(27)25-20-9-7-8-15(3)16(20)4)17-10-21(29-5)22(30-6)11-18(17)24(26)28/h10-11,13-16,20H,7-9,12H2,1-6H3,(H,25,27)
- Stored Murcko scaffold
- n1cc2ccccc2c(c1)[CH]NC3CCCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.293
- 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 · C168-0472