Molecule card · MolClass #19871

1382

1382: 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: 19871
InChIKey: VLCRCSZZKBAYJK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(cc4(C(=O)Nc2ccc(cc2(F))c3ccccc3S(C)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C25H19F4N3O4S/c1-36-17-10-8-16(9-11-17)32-21(14-23(31-32)25(27,28)29)24(33)30-20-12-7-15(13-19(20)26)18-5-3-4-6-22(18)37(2,34)35/h3-14H,1-2H3,(H,30,33)
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
1389#19878
1392#19881
1397#19886
1411#19900
1414#19903
1415#19904
1422#19911
1423#19912

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.564; 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 · 1382