Molecule card · MolClass #15847
2068633
2068633: 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
- 15847
- InChIKey
- YJZWZSIAWLAIRO-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ccnc2(C(O)c1ccccc1)
- Standard InChI
- InChI=1S/C11H12N2O/c1-13-8-7-12-11(13)10(14)9-5-3-2-4-6-9/h2-8,10,14H,1H3
- Stored Murcko scaffold
- n1cc[nH]c1Cc2ccccc2
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
- 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
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.339
- 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 · 2068633