Molecule card · MolClass #15678
1526764
1526764: 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
- 15678
- InChIKey
- BPQBPYCYPRIGLJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C3=CC(c2ccccc2)n4nnnc4(N3)
- Standard InChI
- InChI=1S/C16H13N5/c1-3-7-12(8-4-1)14-11-15(13-9-5-2-6-10-13)21-16(17-14)18-19-20-21/h1-11,15H,(H,17,18,20)
- Stored Murcko scaffold
- n1nc2NC(=CC(c3ccccc3)n2n1)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.
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
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.803
- 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 · 1526764