Molecule card · MolClass #22117

3731

3731: 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: 22117
InChIKey: QRYMLCSUZBXJMU-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c4ccccc4(c3ccc(NC(=O)c2cc(nn2(c1cccc(CNC(=O)CN)c1))C(F)(F)F)c(F)c3)
Standard InChI: InChI=1S/C27H23F4N5O4S/c1-41(39,40)23-8-3-2-7-19(23)17-9-10-21(20(28)12-17)34-26(38)22-13-24(27(29,30)31)35-36(22)18-6-4-5-16(11-18)15-33-25(37)14-32/h2-13H,14-15,32H2,1H3,(H,33,37)(H,34,38)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccccc4

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.

249#18765
1243#19732
1269#19758
1277#19766
1291#19780
1308#19797
1310#19799
1317#19806
1370#19859
1377#19866
1378#19867
1380#19869
1382#19871
1389#19878
1392#19881
1397#19886
1411#19900
1414#19903
1415#19904
1422#19911

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 144.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.943; 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 · 3731