Molecule card · MolClass #17309
1983751
1983751: 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
- 17309
- InChIKey
- YGVQXBVZASITCA-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)c2nnc(o2)c3ccco3
- Standard InChI
- InChI=1S/C12H9N3O2/c13-9-4-1-3-8(7-9)11-14-15-12(17-11)10-5-2-6-16-10/h1-7H,13H2
- Stored Murcko scaffold
- n1nc(oc1-c2occc2)-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.
- 1932964#16760
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.706
- 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 · 1983751