Molecule card · MolClass #24848
K221-2891
K221-2891: 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
- K221-2891Compound aggregation · compound_name
- MolClass ID
- 24848
- InChIKey
- JQEJPCIPCOVEHX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cc3NC(=O)N(Cc1ccccc1)C(=O)c3(cc2(OCC))
- Standard InChI
- InChI=1S/C19H20N2O4/c1-3-24-16-10-14-15(11-17(16)25-4-2)20-19(23)21(18(14)22)12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]Nc3ccccc3[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
- 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
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.741
- 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 · K221-2891