Molecule card · MolClass #20963
2522
2522: 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
- 20963
- InChIKey
- PHWLXNIGOXPBJT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)Cn3ccc2cc(ccc23)C(N)=N
- Standard InChI
- InChI=1S/C16H16N4/c17-14-3-1-2-11(8-14)10-20-7-6-12-9-13(16(18)19)4-5-15(12)20/h1-9H,10,17H2,(H3,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc3ccccc32
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.
- LOPAC 00754#197
- LOPAC 00910#452
- LOPAC 01017#608
- LOPAC 01113#706
- 3214792#11746
- 3215402#11783
- 1914131#12553
- 1914594#12603
- 1914646#12608
- 1723076#12655
- 850#19356
- 855#19361
- 865#19370
- 867#19372
- 873#19376
- 882#19383
- 2639#21069
- 4496#22838
- 14726276#47878
- 26719785#48921
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.982
- 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.
Thrombin Molecule Binding
Dataset #14 · 2522