Molecule card · MolClass #19256

747

747: 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: 19256
InChIKey: YQYYTNCSSDRJHZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(C)C4CCN(Cc3cc(C(=N)N)sc3)C4(=O)
Standard InChI: InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)
Stored Murcko scaffold: s1ccc(c1)CN2[CH]C(NSc3ccc4ccccc4c3)CC2

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.

3881#22249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.193; 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 · 747