Molecule card · MolClass #24718
4483-1716
4483-1716: 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
- 4483-1716Compound aggregation · compound_name
- MolClass ID
- 24718
- InChIKey
- UDFMLCREIMSEIU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)COC(=O)c2cccc(c2)NC(=O)c3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28)
- Stored Murcko scaffold
- O([CH]c1cccc(c1)N[CH]c2ccccc2)C[CH]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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.767
- 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 · 4483-1716