Molecule card · MolClass #23362

5046

5046: 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: 23362
InChIKey: QAKHPNPZAZECGG-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCc1ccccc1n4nc(cc4(C(=O)Nc2ccc(cc2(F))c3ccccc3S(C)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C28H26F4N4O3S/c1-17(2)33-16-19-8-4-6-10-23(19)36-24(15-26(35-36)28(30,31)32)27(37)34-22-13-12-18(14-21(22)29)20-9-5-7-11-25(20)40(3,38)39/h4-15,17,33H,16H2,1-3H3,(H,34,37)
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: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.044; 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 · 5046