Molecule card · MolClass #25162
103691002
103691002: 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
- 103691002Liver Toxcicity · compound_name
- MolClass ID
- 25162
- InChIKey
- BOFQWVMAQOTZIW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc(cc1)n3nc(nc3(c2ccccc2(O)))c4ccccc4(O)
- Standard InChI
- InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
- Stored Murcko scaffold
- n1c(nn(-c2ccccc2)c1-c3ccccc3)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.326
- 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 · 103691002