Molecule card · MolClass #25136
103770482
103770482: 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
- 103770482Liver Toxcicity · compound_name
- MolClass ID
- 25136
- InChIKey
- PGBHMTALBVVCIT-VZXHOKRSSA-N
- Canonical SMILES
- NCC4OC(OC3C(N)CC(N)C(O)C3(OC2OC(CO)C(OC1OC(CN)C(O)C(O)C1(N))C2(O)))C(N)C(O)C4(O)
- Standard InChI
- InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/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
- 353.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 614.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -6.914
- 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 · 103770482