Molecule card · MolClass #19164

654

654: 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: 19164
InChIKey: TYCWXHALEJTVFT-MEKGRNQZSA-N
Canonical SMILES: O=C(CCCC1CCNCC1)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)CCCC5CCNCC5
Standard InChI: InChI=1S/C36H62N6O6/c43-33(11-1-5-29-13-17-37-18-14-29)39-21-25-41(26-22-39)35(45)47-31-7-3-9-32(10-4-8-31)48-36(46)42-27-23-40(24-28-42)34(44)12-2-6-30-15-19-38-20-16-30/h29-32,37-38H,1-28H2/t31-,32+
Stored Murcko scaffold: O([CH]N1CCN([CH]CCCC2CCNCC2)CC1)C3CCCC(O[CH]N4CCN([CH]CCCC5CCNCC5)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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 674.915 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.93; 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 · 654