Molecule card · MolClass #22339
3974
3974: 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
- 22339
- InChIKey
- UENZKDCRLDALQL-NCBUAWNKSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)O
- Standard InChI
- InChI=1S/C32H43N5O10/c1-3-18(2)27(37-29(43)22(11-7-8-14-33)34-28(42)21-16-20(38)12-13-25(21)39)31(45)35-23(15-19-9-5-4-6-10-19)30(44)36-24(32(46)47)17-26(40)41/h4-6,9-10,12-13,16,18,22-24,27,38-39H,3,7-8,11,14-15,17,33H2,1-2H3,(H,34,42)(H,35,45)(H,36,44)(H,37,43)(H,40,41)(H,46,47)/t18?,22-,23-,24-,27-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2
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
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 23
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 257.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 657.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.03
- 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 · 3974