Molecule card · MolClass #25100
123083206
123083206: 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
- 123083206Liver Toxcicity · compound_name
- MolClass ID
- 25100
- InChIKey
- TVYLLZQTGLZFBW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C2(O)(CCCCC2(CN(C)C))
- Standard InChI
- InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2CCCCC2
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 00750#199
- 104895#9654
- 0054-0133#24497
- XAX 00025#52804
- S 09668#81264
- O=C(O)C=CC(=O)c1ccc(C2CCCCC2)cc1#151899
- Cl.COc1cccc(c1)C1(O)CCCCC1CN(C)C#156134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.434
- 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 · 123083206