Molecule card · MolClass #20708

2256

2256: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20708
InChIKey: XJJFMOXRJMDDBZ-SHJOFUHKSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(NC(=O)c1cc(O)ccc1(O))C(C)O))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H38N4O9/c1-5-13(3)20(24(36)27-17(6-2)26(38)39)28-23(35)18-8-7-11-30(18)25(37)21(14(4)31)29-22(34)16-12-15(32)9-10-19(16)33/h9-10,12-14,17-18,20-21,31-33H,5-8,11H2,1-4H3,(H,27,36)(H,28,35)(H,29,34)(H,38,39)/t13?,14?,17?,18-,20-,21-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]N2CCCC2

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.

337#18850
346#18859
348#18861
354#18867
360#18873
371#18884
383#18896
393#18906
408#18921
2272#20724
2304#20754
2317#20766
2323#20772
2324#20773
3968#22333
3971#22336
4165#22519
4797#23125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.556; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2256