Molecule card · MolClass #25135
103770541
103770541: 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
- 103770541Liver Toxcicity · compound_name
- MolClass ID
- 25135
- InChIKey
- Not recorded
- Canonical SMILES
- CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC4CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)C(NC(=O)C(CCCN)NC4(=O))C(C)CC
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)CC2[CH]NC[CH]NC[CH]NCCCCC([CH]NC[CH]NC[CH]NC([CH]N2)Cc3ccccc3)N[CH]CN[CH]CN[CH]CN[CH]C4N=CSC4
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
- 32
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 17
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 35
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 556.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1422.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.82
- 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 · 103770541