Molecule card · MolClass #17827
1911998
1911998: 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
- MolClass ID
- 17827
- InChIKey
- UIVACZRPUSKNGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(F)cc1)c2cn(nn2)c3ccc(F)c(c3)Cl
- Standard InChI
- InChI=1S/C15H8ClF2N3O/c16-12-7-11(5-6-13(12)18)21-8-14(19-20-21)15(22)9-1-3-10(17)4-2-9/h1-8H
- Stored Murcko scaffold
- n1nn(cc1[CH]c2ccccc2)-c3ccccc3
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.
- 17411577#51027
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.632
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1911998