Molecule card · MolClass #22519

4165

4165: 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: 22519
InChIKey: FXWOXHIWWBUZNO-LDJGGQOZSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(CC(C)C)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H42N4O8/c1-6-16(5)23(26(37)29-19(7-2)28(39)40)31-25(36)21-9-8-12-32(21)27(38)20(13-15(3)4)30-24(35)18-14-17(33)10-11-22(18)34/h10-11,14-16,19-21,23,33-34H,6-9,12-13H2,1-5H3,(H,29,37)(H,30,35)(H,31,36)(H,39,40)/t16?,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
3968#22333
3971#22336
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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.551; 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 · 4165