Molecule card · MolClass #20833

2385

2385: 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: 20833
InChIKey: UYHJBSYPABDWMW-RNPORBBMSA-N
Canonical SMILES: O=C(NCCC1CCNCC1)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5
Standard InChI: InChI=1S/C34H60N8O6/c43-31(37-17-11-27-7-13-35-14-8-27)39-19-23-41(24-20-39)33(45)47-29-3-1-4-30(6-2-5-29)48-34(46)42-25-21-40(22-26-42)32(44)38-18-12-28-9-15-36-16-10-28/h27-30,35-36H,1-26H2,(H,37,43)(H,38,44)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCCC2CCNCC2)CC1)C3CCCC(O[CH]N4CCN([CH]NCCC5CCNCC5)CC4)CCC3

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.

No other molecules currently have this stored scaffold.

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.892 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.412; 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 · 2385