Molecule card · MolClass #16704
1917474
1917474: 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
- 16704
- InChIKey
- JBBPOFUCMITGBG-GIDUJCDVSA-N
- Canonical SMILES
- Cn2ncc(N=Cc1ccc(cc1)Cl)c2(C(N)=O)
- Standard InChI
- InChI=1S/C12H11ClN4O/c1-17-11(12(14)18)10(7-16-17)15-6-8-2-4-9(13)5-3-8/h2-7H,1H3,(H2,14,18)/b15-6+
- Stored Murcko scaffold
- n1cc(N=Cc2ccccc2)c[nH]1
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.
- 856053#39622
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.695 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.435
- 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 · 1917474