Molecule card · MolClass #8080
55256-55-8
55256-55-8: 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
- 8080
- InChIKey
- MLCZRFXGJOUFHE-YTEVENLXSA-N
- Canonical SMILES
- COc3c4C(=O)c5c(O)ccc(CCC(C)(C)O)c5(Oc4(cc2OC1OC=CC1c23))
- Standard InChI
- InChI=1S/C23H22O7/c1-23(2,26)8-6-11-4-5-13(24)17-19(25)18-15(29-20(11)17)10-14-16(21(18)27-3)12-7-9-28-22(12)30-14/h4-5,7,9-10,12,22,24,26H,6,8H2,1-3H3/t12-,22-/m0/s1
- 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
- 55256-53-6#3229
- 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
- 55256-57-0#8296
- 55256-58-1#8397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.23
- 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.
Ames Categorization
Dataset #6 · 55256-55-8