Molecule card · MolClass #20772

2323

2323: 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: 20772
InChIKey: WNCIWSMKRPFIJY-KPDIKFHESA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(CCCN=C(N)N)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H43N7O8/c1-4-15(3)22(25(40)32-18(5-2)27(42)43)34-24(39)20-9-7-13-35(20)26(41)19(8-6-12-31-28(29)30)33-23(38)17-14-16(36)10-11-21(17)37/h10-11,14-15,18-20,22,36-37H,4-9,12-13H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,42,43)(H4,29,30,31)/t15?,18?,19-,20-,22-/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
2256#20708
2272#20724
2304#20754
2317#20766
2324#20773
3968#22333
3971#22336
4165#22519
4797#23125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 249.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.645; 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 · 2323