Molecule card · MolClass #21229

2801

2801: 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: 21229
InChIKey: ILARVNIFBRWOQW-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c4ccccc4(c3ccc(NC(=O)c2cc(nn2(c1ccccc1(CCCN)))C(F)(F)F)c(F)c3)
Standard InChI: InChI=1S/C27H24F4N4O3S/c1-39(37,38)24-11-5-3-9-19(24)18-12-13-21(20(28)15-18)33-26(36)23-16-25(27(29,30)31)34-35(23)22-10-4-2-7-17(22)8-6-14-32/h2-5,7,9-13,15-16H,6,8,14,32H2,1H3,(H,33,36)
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.287; 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 · 2801