Molecule card · MolClass #16731
2066108
2066108: 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
- 16731
- InChIKey
- NIUJIHZAECSZLY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc4N(c1ccccc1)C(=O)c2ccccc2n34
- Standard InChI
- InChI=1S/C16H12N4O/c1-11-17-18-16-19(11)14-10-6-5-9-13(14)15(21)20(16)12-7-3-2-4-8-12/h2-10H,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3[CH]N2c4ccccc4
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.
- 14747129#29082
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 2066108