Molecule card · MolClass #19172

662

662: 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: 19172
InChIKey: AHUSMYLIXHLALB-OGCBTBFQSA-N
Canonical SMILES: NC(=N)N6CCCC(CC(NC(=O)CN4C(=O)CN(Cc1ccccc1)C(=O)C4(Cc2ccc3ccccc3(c2)))C(=O)c5nccs5)C6
Standard InChI: InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccc4ccccc4c3)Cc5ccccc5)CC6CNCCC6

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.807 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.802; 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 · 662