Molecule card · MolClass #24791
C116-0009
C116-0009: 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
- C116-0009Compound aggregation · compound_name
- MolClass ID
- 24791
- InChIKey
- QDLOHXRDEPZRLW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NN2C=C(C(=O)OC)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C19H16N2O5/c1-25-13-9-7-12(8-10-13)17(22)20-21-11-16(19(24)26-2)14-5-3-4-6-15(14)18(21)23/h3-11H,1-2H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2C=Cc3ccccc3[CH]2
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
- 6
- 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
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.242
- 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 · C116-0009