Molecule card · MolClass #25248
103511406
103511406: 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
- 103511406Liver Toxcicity · compound_name
- MolClass ID
- 25248
- InChIKey
- KDLRVYVGXIQJDK-BWDNZIMNSA-N
- Canonical SMILES
- CCCC2CC(C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1(O))SC)N(C)C2
- Standard InChI
- InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
- Stored Murcko scaffold
- O1CCCCC1CN[CH]C2NCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.985 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.001
- 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 · 103511406