Molecule card · MolClass #22336

3971

3971: 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: 22336
InChIKey: DUTDMIBXGQHWQS-RKYCXPINSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)CNC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C24H34N4O8/c1-4-13(3)20(23(34)26-16(5-2)24(35)36)27-22(33)17-7-6-10-28(17)19(31)12-25-21(32)15-11-14(29)8-9-18(15)30/h8-9,11,13,16-17,20,29-30H,4-7,10,12H2,1-3H3,(H,25,32)(H,26,34)(H,27,33)(H,35,36)/t13?,16?,17-,20-/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
2323#20772
2324#20773
3968#22333
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: 506.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.41; 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 · 3971