Molecule card · MolClass #13514
1920953
1920953: 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
- 13514
- InChIKey
- WYLINWWCLVUKRD-LFIBNONCSA-N
- Canonical SMILES
- CN(C)C=Nc1ccc2nn(nc2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C15H15N5/c1-19(2)11-16-12-8-9-14-15(10-12)18-20(17-14)13-6-4-3-5-7-13/h3-11H,1-2H3/b16-11+
- 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
- 1925649#17340
- 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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1920953