Molecule card · MolClass #18896

383

383: 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: 18896
InChIKey: GPBYKHNJUKGJBP-OKHVFOAWSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)C(CCC(N)=O)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C27H39N5O9/c1-4-14(3)22(25(38)29-17(5-2)27(40)41)31-24(37)19-7-6-12-32(19)26(39)18(9-11-21(28)35)30-23(36)16-13-15(33)8-10-20(16)34/h8,10,13-14,17-19,22,33-34H,4-7,9,11-12H2,1-3H3,(H2,28,35)(H,29,38)(H,30,36)(H,31,37)(H,40,41)/t14?,17?,18-,19-,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
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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.137; 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 · 383