Molecule card · MolClass #18884

371

371: 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: 18884
InChIKey: JWINVMQHUBGOEK-RACNBAAYSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(C)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C25H36N4O8/c1-5-13(3)20(23(34)27-17(6-2)25(36)37)28-22(33)18-8-7-11-29(18)24(35)14(4)26-21(32)16-12-15(30)9-10-19(16)31/h9-10,12-14,17-18,20,30-31H,5-8,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,36,37)/t13?,14-,17?,18+,20+/m1/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
383#18896
393#18906
408#18921
2256#20708
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.116; 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 · 371