Molecule card · MolClass #19039
529
529: 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
- 19039
- InChIKey
- QJMLNYOTDOUEHQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)NN=C(N)N
- Standard InChI
- InChI=1S/C15H19N7O2S/c1-22(2)13-7-3-11(4-8-13)18-19-12-5-9-14(10-6-12)25(23,24)21-20-15(16)17/h3-10,21H,1-2H3,(H4,16,17,20)
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2ccccc2
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.
- olsalazine#1279
- 6257-64-3#2654
- 143922-97-8#2671
- 2832-40-8#2689
- 35077-51-1#2806
- 532-82-1#2892
- 35282-68-9#2902
- 84434-42-4#2906
- 34049-50-8#3098
- 53499-68-6#3405
- 55-80-1#3408
- 60-09-3#3426
- 64896-26-0#3429
- 80324-43-2#3578
- 37797-31-2#3728
- 6300-61-4#3833
- 138805-29-5#3938
- 54-88-6#3962
- 31464-26-3#3970
- 35282-72-5#4121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.379
- 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 · 529