Molecule card · MolClass #23787
ZINC05582942
ZINC05582942: 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
- ZINC05582942Metabolite Likeness · compound_name
- MolClass ID
- 23787
- InChIKey
- JCKUBPUPHIBVLJ-VIFPVBQESA-N
- Canonical SMILES
- C1COc2cc(ccc2(O1))CC3CC3(Cl)Cl
- Standard InChI
- InChI=1S/C12H12Cl2O2/c13-12(14)7-9(12)5-8-1-2-10-11(6-8)16-4-3-15-10/h1-2,6,9H,3-5,7H2/t9-/m0/s1
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)CC3CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.129 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.965
- 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.
Metabolite Likeness
Dataset #15 · ZINC05582942