Molecule card · MolClass #17182
1607338
1607338: 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
- 17182
- InChIKey
- ZRRXYJYBNGROMZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n4ncnc4(c2ccc3OCOc3(c2))
- Standard InChI
- InChI=1S/C15H11N3O2/c1-2-4-12(5-3-1)18-15(16-9-17-18)11-6-7-13-14(8-11)20-10-19-13/h1-9H,10H2
- Stored Murcko scaffold
- n1cnn(c1-c2ccc3OCOc3c2)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.947
- 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 · 1607338