Molecule card · MolClass #19438

949

949: 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: 19438
InChIKey: WYBWZWVZMRRJKT-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C29H36N6O4S/c1-3-33(4-2)29(37)35-16-14-34(15-17-35)28(36)26(19-21-8-7-11-24(18-21)27(30)31)32-40(38,39)25-13-12-22-9-5-6-10-23(22)20-25/h5-13,18,20,26,32H,3-4,14-17,19H2,1-2H3,(H3,30,31)
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3ccccc3c2)Cc4ccccc4)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.

42#18591
936#19425
941#19430
947#19436
2044#20514
2529#20968
2548#20981
2557#20990
2558#20991
3253#21667
4096#22455
4500#22842
4578#22918
4977#23297
4983#23302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.092; 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 · 949