Molecule card · MolClass #25290
103344811
103344811: 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
- 103344811Liver Toxcicity · compound_name
- MolClass ID
- 25290
- InChIKey
- HUJXGQILHAUCCV-MOROJQBDSA-N
- Canonical SMILES
- CNC(=O)C1OC(C(O)C1(O))n3cnc2c(ncnc23)NCc4cccc(c4)I
- Standard InChI
- InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NCc4ccccc4
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.
- LOPAC 00021#160
- LOPAC 00024#205
- LOPAC 00817#279
- LOPAC 00047#612
- LOPAC 00055#745
- 40297-54-9#9015
- 24867507#9363
- 24867472#9369
- 11957503#9480
- 56463287#29395
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.2
- 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 · 103344811