Molecule card · MolClass #18842

328

328: 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: 18842
InChIKey: BJUPAZWABXENNS-HNRBIFIRSA-N
Canonical SMILES: NCCCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C33H54N10O6/c34-14-2-1-3-15-37-30(44)40-16-20-42(21-17-40)32(46)48-27-6-4-8-28(9-5-7-27)49-33(47)43-22-18-41(19-23-43)31(45)38-24-25-10-12-26(13-11-25)39-29(35)36/h10-13,27-28H,1-9,14-24,34H2,(H,37,44)(H,38,45)(H4,35,36,39)/t27-,28+
Stored Murcko scaffold: [N]1CCN([CH]OC2CCCC(O[CH]N3CCN([CH]NCc4ccccc4)CC3)CCC2)CC1

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.

683#19193
2369#20817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 686.847 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.361; 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 · 328