Molecule card · MolClass #23276

4956

4956: 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: 23276
InChIKey: YYHDIRDOEUMGPH-UHFFFAOYSA-N
Canonical SMILES: NCC1CCN(CC1)C(=O)NCC2CCN(CC2)C(=O)OCc3ccc(cc3)COC(=O)N4CCC(CC4)CNC(=O)N5CCC(CN)CC5
Standard InChI: InChI=1S/C36H58N8O6/c37-21-27-5-13-41(14-6-27)33(45)39-23-29-9-17-43(18-10-29)35(47)49-25-31-1-2-32(4-3-31)26-50-36(48)44-19-11-30(12-20-44)24-40-34(46)42-15-7-28(22-38)8-16-42/h1-4,27-30H,5-26,37-38H2,(H,39,45)(H,40,46)
Stored Murcko scaffold: O([CH]N1CCC(CN[CH]N2CCCCC2)CC1)Cc3ccc(cc3)CO[CH]N4CCC(CN[CH]N5CCCCC5)CC4

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.897 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.408; 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 · 4956