Molecule card · MolClass #15745
1935504
1935504: 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
- 15745
- InChIKey
- JOSQGUSIDGEBKK-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccccc3(OCCOc2ncnc1ccccc12)
- Standard InChI
- InChI=1S/C16H13N3O4/c20-19(21)14-7-3-4-8-15(14)22-9-10-23-16-12-5-1-2-6-13(12)17-11-18-16/h1-8,11H,9-10H2
- Stored Murcko scaffold
- n1cnc2ccccc2c1OCCOc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 1935504