Molecule card · MolClass #22526

4172

4172: 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: 22526
InChIKey: ZPSAYJHRDHABEV-OKHVFOAWSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C27H41N5O10/c1-4-14(3)22(26(40)29-17(5-2)27(41)42)32-25(39)19(13-21(35)36)31-24(38)18(8-6-7-11-28)30-23(37)16-12-15(33)9-10-20(16)34/h9-10,12,14,17-19,22,33-34H,4-8,11,13,28H2,1-3H3,(H,29,40)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,41,42)/t14?,17?,18-,19-,22-/m0/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 257.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.117; 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 · 4172