Molecule card · MolClass #24599
0703-6352
0703-6352: 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
- 0703-6352Compound aggregation · compound_name
- MolClass ID
- 24599
- InChIKey
- KJVCGAQABOSQNX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cccc(n1)C(=O)Oc2ccc(cc2)OC(=O)c3cccc(n3)C(=O)OC
- Standard InChI
- InChI=1S/C22H16N2O8/c1-29-19(25)15-5-3-7-17(23-15)21(27)31-13-9-11-14(12-10-13)32-22(28)18-8-4-6-16(24-18)20(26)30-2/h3-12H,1-2H3
- Stored Murcko scaffold
- n1ccccc1[CH]Oc2ccc(O[CH]c3ncccc3)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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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 · 0703-6352