Molecule card · MolClass #22194
3821
3821: 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
- 22194
- InChIKey
- GUWFAJQPFPUOJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cc5ccccc5(cc4(C(=N)N))
- Standard InChI
- InChI=1S/C28H24N6O3S/c1-17-14-25(34(33-17)24-16-20-7-3-2-6-19(20)15-23(24)27(29)30)28(35)32-21-12-10-18(11-13-21)22-8-4-5-9-26(22)38(31,36)37/h2-16H,1H3,(H3,29,30)(H,32,35)(H2,31,36,37)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccc5ccccc5c4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.596 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.603
- 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 · 3821