Molecule card · MolClass #15570
1508646
1508646: 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
- 15570
- InChIKey
- LJULQZCTWLGECQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(nc(C)c2(c1))Nc3nc(O)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C19H17N5O2/c1-3-26-12-8-9-16-14(10-12)11(2)20-18(22-16)24-19-21-15-7-5-4-6-13(15)17(25)23-19/h4-10H,3H2,1-2H3,(H2,20,21,22,23,24,25)
- Stored Murcko scaffold
- n1cc2ccccc2nc1Nc3ncc4ccccc4n3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 1508646