Molecule card · MolClass #17340
1925649
1925649: 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
- 17340
- InChIKey
- GEQWBCPSXJTWRI-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc2nn(nc2(c1))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C12H9ClN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2
- Stored Murcko scaffold
- n1c2ccccc2nn1-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.
- 25973-55-1#2710
- 215245-16-2#4880
- 194590-84-6#5012
- 1920953#13514
- 1280147#17730
- 24834940#30439
- 49645112#31447
- 4262953#31471
- 49642934#33554
- 24804230#49434
- 24803606#49439
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.68 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.704
- 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 · 1925649