Molecule card · MolClass #25352
103246988
103246988: 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
- 103246988Liver Toxcicity · compound_name
- MolClass ID
- 25352
- InChIKey
- QBQLYIISSRXYKL-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(nc3(CCOc1ccc(cc1)CC2C(=O)NOC2(=O)))c4ccccc4
- Standard InChI
- InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)
- Stored Murcko scaffold
- n1c(occ1CCOc2ccc(cc2)CC3[CH]ON[CH]3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.232
- 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 · 103246988