Molecule card · MolClass #25468
103770671
103770671: 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
- Imported compound names
- 103770671Liver Toxcicity · compound_name855551Mitochondrial Fusion · compound_name
- MolClass ID
- 25468
- InChIKey
- NSYZCCDSJNWWJL-YXOIYICCSA-N
- Canonical SMILES
- CCOC(=O)CCC(=O)OC1C(OC(C)CC1N(C)C)OC3C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC3(C)(O)
- Standard InChI
- InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1
- Stored Murcko scaffold
- O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCC[CH]CCCC1
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.
- erythromycin#1243
- Erythromycin#1409
- Roxithromycin#1835
- 80214-83-1#3956
- 80214-83-1#8129
- 643-22-1#8176
- 3173855#16787
- 123099369#25471
- 103197283#25472
- 26719890#36345
- CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C#155765
- CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O#155850
- CCCCCCCCCCCCCCCCCCCC(O)=O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O#156359
- CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC#156457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 17
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 226.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 862.054 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.995
- 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.
Liver Toxcicity
Dataset #17 · 103770671
Mitochondrial Fusion
Dataset #19 · 855551