Molecule card · MolClass #15494
1938197
1938197: 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
- 15494
- InChIKey
- STGCPPGWZZDGKI-UHFFFAOYSA-N
- Canonical SMILES
- NC2=NNC(=N)C2(=NNc1cccc(F)c1)
- Standard InChI
- InChI=1S/C9H9FN6/c10-5-2-1-3-6(4-5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)
- Stored Murcko scaffold
- N1=CC(=NNc2ccccc2)[CH]N1
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.
- 1922814#13673
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.339
- 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 · 1938197