Molecule card · MolClass #14909
1376499
1376499: 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
- 14909
- InChIKey
- PYDOYTUJQBUYNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1cc(nn1c(O)c2(C))c3ccco3
- Standard InChI
- InChI=1S/C12H11N3O2/c1-7-8(2)13-11-6-9(10-4-3-5-17-10)14-15(11)12(7)16/h3-6,16H,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.888
- 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 · 1376499