Molecule card · MolClass #2272
ROSUVASTATIN
ROSUVASTATIN: 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
- ROSUVASTATINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2272
- InChIKey
- BPRHUIZQVSMCRT-IRXDYDNUSA-N
- Canonical SMILES
- CC(C)c2nc(nc(c1ccc(F)cc1)c2(C=CC(O)CC(O)CC(=O)O))N(C)S(C)(=O)=O
- Standard InChI
- InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/t16-,17-/m0/s1
- Stored Murcko scaffold
- n1cnc(cc1)-c2ccccc2
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.
- 659644#10938
- 1981251#15900
- 3026805#16005
- ZINC22059517#23713
- 103556348#25226
- 24808401#30044
- 16952930#44473
- AZM74#92112
- CN(C)c1cc(nc(N)n1)c1ccccc1#150921
- Nc1cc(nc(N)n1)c1ccc(Cl)cc1#154486
- Sc1nccc(n1)c1ccc(Cl)cc1#154602
- CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O#156074
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.431
- 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 accumulation in C. elegans
Dataset #4 · -18.2063871603747