Molecule card · MolClass #25393
103194628
103194628: 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
- 103194628Liver Toxcicity · compound_name
- MolClass ID
- 25393
- InChIKey
- UHTHHESEBZOYNR-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc4c(cc2(OCC1CCN(C)CC1))NC=NC4(=Nc3ccc(cc3(F))Br)
- Standard InChI
- InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
- Stored Murcko scaffold
- N1=CNc2cc(OCC3CCNCC3)ccc2C1=Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.108
- 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 · 103194628