Molecule card · MolClass #22352

3987

3987: 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: 22352
InChIKey: MYEOTVLVFXUTJL-UHFFFAOYSA-N
Canonical SMILES: COCCN(CCCc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H30N4O3S/c1-32-17-16-29(22-8-4-7-21(18-22)25(26)27)15-5-6-19-11-13-20(14-12-19)23-9-2-3-10-24(23)33(28,30)31/h2-4,7-14,18H,5-6,15-17H2,1H3,(H3,26,27)(H2,28,30,31)
Stored Murcko scaffold: c1ccc(cc1)NCCCc2ccc(cc2)-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.

81#18600
942#19431
951#19440
2480#20921
2517#20958
2587#21019
3875#22244

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.276; 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 · 3987