Molecule card · MolClass #1409
Erythromycin
Erythromycin: 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
- ErythromycinFlucanozole Synergizer · compound_name103770493Liver Toxcicity · compound_name
- MolClass ID
- 1409
- InChIKey
- ULGZDMOVFRHVEP-RWJQBGPGSA-N
- Canonical SMILES
- CCC3OC(=O)C(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(OC2OC(C)CC(C2(O))N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C3(C)(O)
- Standard InChI
- InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/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
- Roxithromycin#1835
- 80214-83-1#3956
- 80214-83-1#8129
- 643-22-1#8176
- 3173855#16787
- 103770671#25468
- 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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 193.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 733.928 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.141
- 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.
Flucanozole Synergizer
Dataset #3 · Erythromycin
Liver Toxcicity
Dataset #17 · 103770493