Molecule card · MolClass #14998
2061896
2061896: 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
- 14998
- InChIKey
- DTGGUFCUGLHNTE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c1ccccc1)n3ncnc3(n2)
- Standard InChI
- InChI=1S/C12H10N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-8H,1H3
- Stored Murcko scaffold
- n1cnn2c1nccc2-c3ccccc3
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
- 0
- 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
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.529
- 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 · 2061896