Molecule card · MolClass #24747
5871-1855
5871-1855: 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
- 5871-1855Compound aggregation · compound_name
- MolClass ID
- 24747
- InChIKey
- IPSWEDUFBMCVFA-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)N4C(=O)c3cc5oc2ccccc2c6ccccc6(oc5(cc3C4(=O)))
- Standard InChI
- InChI=1S/C27H15NO6/c29-25-19-13-23-24(14-20(19)26(30)28(25)16-11-9-15(10-12-16)27(31)32)34-22-8-4-2-6-18(22)17-5-1-3-7-21(17)33-23/h1-14H,(H,31,32)
- Stored Murcko scaffold
- o1c2ccccc2c3ccccc3oc4cc5cn(cc5cc14)-c6ccccc6
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.983
- 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 · 5871-1855