Molecule card · MolClass #19417

926

926: 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: 19417
InChIKey: YAKMXJXZAGEXAX-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccccc3

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.

2532#20969
3245#21659
3494#21893
4215#22567
4280#22632
4281#22633

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.003; 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 · 926