Molecule card · MolClass #20823

2375

2375: 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: 20823
InChIKey: ZPNVTYJHZVDAFR-HNRBIFIRSA-N
Canonical SMILES: NCCCCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCCCCCCN
Standard InChI: InChI=1S/C32H60N8O6/c33-15-5-1-3-7-17-35-29(41)37-19-23-39(24-20-37)31(43)45-27-11-9-13-28(14-10-12-27)46-32(44)40-25-21-38(22-26-40)30(42)36-18-8-4-2-6-16-34/h27-28H,1-26,33-34H2,(H,35,41)(H,36,42)/t27-,28+
Stored Murcko scaffold: [N]1CCN([CH]OC2CCCC(O[CH]N3CC[N]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.

2374#20822
3843#22216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.87 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.304; 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 · 2375