Molecule card · MolClass #15908
1917375
1917375: 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
- 15908
- InChIKey
- YIXRIZSRKMUAHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc(Nc1ccccc1)c2(C(=O)O)
- Standard InChI
- InChI=1S/C11H11N3O2/c1-14-10(11(15)16)9(7-12-14)13-8-5-3-2-4-6-8/h2-7,13H,1H3,(H,15,16)
- Stored Murcko scaffold
- n1cc(c[nH]1)Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.689
- 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 · 1917375