Molecule card · MolClass #2916
88741-67-7
88741-67-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 2916
- InChIKey
- BKPROUCYAMSITF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)c4c(O)c(cc3ccnc(c2(c1))c34)OC
- Standard InChI
- InChI=1S/C18H13NO4/c1-22-10-3-4-11-12(8-10)16-14-9(5-6-19-16)7-13(23-2)18(21)15(14)17(11)20/h3-8,21H,1-2H3
- Stored Murcko scaffold
- n1ccc2cccc3cc4ccccc4c1c23
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.
- 83287-02-9#4285
- 88741-68-8#4470
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 68.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.753
- 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.
Toxicity Benchmark
Dataset #5 · 88741-67-7
Ames Categorization
Dataset #6 · 88741-67-7