Molecule card · MolClass #3229
55256-53-6
55256-53-6: 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
- MolClass ID
- 3229
- InChIKey
- VXTQFTUOAJRUDO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c5c(cc3(Oc12))OC4OC=CC45(O)
- Standard InChI
- InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3
- Stored Murcko scaffold
- O1C=CC2c3cc4[CH]c5ccccc5Oc4cc3OC12
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.
- 58775-50-1#2633
- 55256-57-0#4277
- 55256-58-1#4649
- 55256-49-0#5463
- 55256-55-8#7264
- 55256-53-6#7874
- 58775-50-1#7982
- 55256-49-0#8049
- 55256-55-8#8080
- 55256-57-0#8296
- 55256-58-1#8397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.218
- 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 · 55256-53-6