Molecule card · MolClass #20678
2220
2220: 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
- 20678
- InChIKey
- SJTBSZYWADRDOV-VWLOTQADSA-N
- Canonical SMILES
- CC5(C)(CNc1c(cc(CCCC(=O)O)cc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCF)CC4)C5)
- Standard InChI
- InChI=1S/C32H41FN4O5S2/c1-32(2)19-23-16-22(6-5-9-29(38)39)17-27(30(23)34-20-32)44(41,42)36-25(18-28-35-24-7-3-4-8-26(24)43-28)31(40)37-14-11-21(10-13-33)12-15-37/h3-4,7-8,16-17,21,25,34,36H,5-6,9-15,18-20H2,1-2H3,(H,38,39)/t25-/m0/s1
- Stored Murcko scaffold
- n1c(sc2ccccc12)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 644.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.987
- 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 · 2220