Molecule card · MolClass #19282

773

773: 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: 19282
InChIKey: JSHTULLJXFHMCL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(Cc4cc3c(N)nccc3s4)C(=O)N5CCN(CC5)S(C)(=O)=O
Standard InChI: InChI=1S/C26H29N5O6S3/c1-37-19-5-3-17-4-6-21(14-18(17)13-19)40(35,36)29-23(16-20-15-22-24(38-20)7-8-28-25(22)27)26(32)30-9-11-31(12-10-30)39(2,33)34/h3-8,13-15,23,29H,9-12,16H2,1-2H3,(H2,27,28)
Stored Murcko scaffold: n1ccc2sc(cc2c1)CC([CH]N3CCNCC3)NSc4ccc5ccccc5c4

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.

3227#21641

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 197 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.633; 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 · 773