Molecule card · MolClass #22516

4161

4161: 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: 22516
InChIKey: QYWNCNJGCKTVTQ-RNPORBBMSA-N
Canonical SMILES: O=C(NCc1ccccc1)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCc5ccccc5
Standard InChI: InChI=1S/C34H46N6O6/c41-31(35-25-27-9-3-1-4-10-27)37-17-21-39(22-18-37)33(43)45-29-13-7-15-30(16-8-14-29)46-34(44)40-23-19-38(20-24-40)32(42)36-26-28-11-5-2-6-12-28/h1-6,9-12,29-30H,7-8,13-26H2,(H,35,41)(H,36,42)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]NCc5ccccc5)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.

668#19178
3303#21713

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.412; 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 · 4161