Molecule card · MolClass #24474
8011-8270
8011-8270: 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
- 8011-8270Compound aggregation · compound_name
- MolClass ID
- 24474
- InChIKey
- BESWDSGEMIBHER-UHFFFAOYSA-N
- Canonical SMILES
- O=C4OC1(CCCC1)OC(=O)C4(=Cc2ccc(cc2)OCc3ccccc3)
- Standard InChI
- InChI=1S/C22H20O5/c23-20-19(21(24)27-22(26-20)12-4-5-13-22)14-16-8-10-18(11-9-16)25-15-17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13,15H2
- Stored Murcko scaffold
- O1[CH]C([CH]OC12CCCC2)=Cc3ccc(OCc4ccccc4)cc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.889
- 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 · 8011-8270