Molecule card · MolClass #24874
K837-0643
K837-0643: 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
- K837-0643Compound aggregation · compound_name
- MolClass ID
- 24874
- InChIKey
- KCJKWRYDRHTHFG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN3C=C(C(=O)OC)C(c2ccc(cc2)OC)C(=C3)C(=O)OC
- Standard InChI
- InChI=1S/C24H25NO6/c1-28-18-9-5-16(6-10-18)13-25-14-20(23(26)30-3)22(21(15-25)24(27)31-4)17-7-11-19(29-2)12-8-17/h5-12,14-15,22H,13H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=CC(C=C2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.927
- 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 · K837-0643