Molecule card · MolClass #23144

4816

4816: 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: 23144
InChIKey: MQFPKMGNYBQKII-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)CCCC(=O)NCc2ccc(cc2)CNC(=O)CCCC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI: InChI=1S/C34H44N10O4/c35-33(36)43-27-15-11-25(12-16-27)21-41-31(47)5-1-3-29(45)39-19-23-7-9-24(10-8-23)20-40-30(46)4-2-6-32(48)42-22-26-13-17-28(18-14-26)44-34(37)38/h7-18H,1-6,19-22H2,(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H4,35,36,43)(H4,37,38,44)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CCC[CH]NCc2ccc(cc2)CN[CH]CCC[CH]NCc3ccccc3

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.

2372#20820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.779 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.996; 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 · 4816