Molecule card · MolClass #25103
104234223
104234223: 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
- 104234223Liver Toxcicity · compound_name
- MolClass ID
- 25103
- InChIKey
- UOZODPSAJZTQNH-LSWIJEOBSA-N
- Canonical SMILES
- NCC4OC(OC1C(O)C(OC1(CO))OC3C(O)C(N)CC(N)C3(OC2OC(CO)C(O)C(O)C2(N)))C(N)C(O)C4(O)
- Standard InChI
- InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
- Stored Murcko scaffold
- O1CCCCC1OC2COC(OC3CCCCC3OC4OCCCC4)C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 19
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 13
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 347.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 615.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -6.847
- 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 · 104234223