Molecule card · MolClass #22333

3968

3968: 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: 22333
InChIKey: HDNLFEQJBKXRNC-KXGDRSMUSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CC(O)CN2(C(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H43N5O9/c1-4-15(3)23(26(39)30-19(5-2)28(41)42)32-25(38)21-13-17(35)14-33(21)27(40)20(8-6-7-11-29)31-24(37)18-12-16(34)9-10-22(18)36/h9-10,12,15,17,19-21,23,34-36H,4-8,11,13-14,29H2,1-3H3,(H,30,39)(H,31,37)(H,32,38)(H,41,42)/t15?,17?,19?,20-,21-,23-/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
3971#22336
4165#22519
4797#23125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; 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: 231.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.039; 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 · 3968