Molecule card · MolClass #22880

4538

4538: 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: 22880
InChIKey: CDQDSUSZBIFPBX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(CN)c1)n4nc(cc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C25H22F3N5O4S/c1-37-18-10-11-20(16(12-18)14-29)33-21(13-23(32-33)25(26,27)28)24(34)31-17-8-6-15(7-9-17)19-4-2-3-5-22(19)38(30,35)36/h2-13H,14,29H2,1H3,(H,31,34)(H2,30,35,36)
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.463; 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 · 4538