Molecule card · MolClass #25086
123094732
123094732: 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
- 123094732Liver Toxcicity · compound_name
- MolClass ID
- 25086
- InChIKey
- XLMALTXPSGQGBX-XMSQKQJNSA-N
- Canonical SMILES
- CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2
- Standard InChI
- InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2
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.
- LOPAC 00670#75
- Hexestrol#1416
- Levopropoxyphene napsylate#1983
- 621-95-4#3949
- 13024-49-2#5307
- 47196040#26669
- 24812853#49284
- 24812850#49285
- 24812802#49286
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.37
- 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 · 123094732