Molecule card · MolClass #22869

4527

4527: 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: 22869
InChIKey: WQIKVOZGRZYJOV-HBMCJLEFSA-N
Canonical SMILES: CC(C)OC(=O)C(=O)C(CCCCN)NC(=O)C2CCCN2(C(=O)C(CC1CCCCC1)NCC(=O)O)
Standard InChI: InChI=1S/C26H44N4O7/c1-17(2)37-26(36)23(33)19(11-6-7-13-27)29-24(34)21-12-8-14-30(21)25(35)20(28-16-22(31)32)15-18-9-4-3-5-10-18/h17-21,28H,3-16,27H2,1-2H3,(H,29,34)(H,31,32)/t19-,20+,21-/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)CCC2CCCCC2

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.

1083#19572
1244#19733
1302#19791
2267#20719
4244#22596
4853#23178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.651 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.104; 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 · 4527