Molecule card · MolClass #25067
124965876
124965876: 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
- 124965876Liver Toxcicity · compound_name
- MolClass ID
- 25067
- InChIKey
- KIUKXJAPPMFGSW-DNGZLQJQSA-N
- Canonical SMILES
- CC(=O)NC4C(O)OC(CO)C(O)C4(OC3OC(C(=O)O)C(OC2OC(CO)C(O)C(OC1OC(C(=O)O)C(O)C(O)C1(O))C2(NC(C)=O))C(O)C3(O))
- Standard InChI
- InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1
- Stored Murcko scaffold
- O1CCC(OC2OCC(OC3OCCC(OC4OCCCC4)C3)CC2)CC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 25
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 14
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 399.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 776.65 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -6.863
- 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 · 124965876