Molecule card · MolClass #25271
103425313
103425313: 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
- 103425313Liver Toxcicity · compound_name
- MolClass ID
- 25271
- InChIKey
- OUBCNLGXQFSTLU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC(=O)C1C(=O)c2ccc(cc2[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2[CH]CCC[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.594
- 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 · 103425313