Molecule card · MolClass #18798

283

283: 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: 18798
InChIKey: YAYFKCOQMKSBFP-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(CNc1c(cccc1S(=O)(=O)NC(Cc2nc(CN)cs2)C(=O)N3CCC(CCO)CC3)C4)
Standard InChI: InChI=1S/C25H37N5O4S2/c1-25(2)13-18-4-3-5-21(23(18)27-16-25)36(33,34)29-20(12-22-28-19(14-26)15-35-22)24(32)30-9-6-17(7-10-30)8-11-31/h3-5,15,17,20,27,29,31H,6-14,16,26H2,1-2H3
Stored Murcko scaffold: n1ccsc1CC([CH]N2CCCCC2)NSc3cccc4c3NCCC4

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.

278#18793

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.594; 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 · 283