Molecule card · MolClass #22216

3843

3843: 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: 22216
InChIKey: DSGUZTNQDJPJCQ-PSWAGMNNSA-N
Canonical SMILES: NCCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCCCCN
Standard InChI: InChI=1S/C28H52N8O6/c29-11-1-3-13-31-25(37)33-15-19-35(20-16-33)27(39)41-23-7-5-9-24(10-6-8-23)42-28(40)36-21-17-34(18-22-36)26(38)32-14-4-2-12-30/h23-24H,1-22,29-30H2,(H,31,37)(H,32,38)/t23-,24+
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
2375#20823

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: 596.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.128; 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 · 3843