Molecule card · MolClass #25087
124958351
124958351: 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
- 124958351Liver Toxcicity · compound_name
- MolClass ID
- 25087
- InChIKey
- DZLOHEOHWICNIL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2(CCCCCCOc1ccc(cc1)Cl)(CO2)
- Standard InChI
- InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCCCCC2OC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.076
- 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 · 124958351