Molecule card · MolClass #24992
K781-1864
K781-1864: 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
- K781-1864Compound aggregation · compound_name
- MolClass ID
- 24992
- InChIKey
- MAAHHTLRSWHZCX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)C(=O)CCN3C(=O)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C22H23N3O4/c1-29-19-9-5-4-8-18(19)23-12-14-24(15-13-23)20(26)10-11-25-21(27)16-6-2-3-7-17(16)22(25)28/h2-9H,10-15H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN([CH]CCn3cc4ccccc4c3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.452
- 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 · K781-1864