Molecule card · MolClass #14721
3117845
3117845: 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
- 14721
- InChIKey
- IBGRXEZCLXJMCC-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c1ccc(F)cc1c2nnc(NN)nc23
- Standard InChI
- InChI=1S/C10H9FN6/c1-17-7-3-2-5(11)4-6(7)8-9(17)13-10(14-12)16-15-8/h2-4H,12H2,1H3,(H,13,14,16)
- Stored Murcko scaffold
- n1nc2c(nc1)[nH]c3ccccc23
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.97
- 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 · 3117845