Molecule card · MolClass #23014

4680

4680: 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: 23014
InChIKey: LAOYKAPCPZXMLS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4nc(cc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C24H19F3N6O3S/c25-24(26,27)21-13-19(33(32-21)17-5-3-4-15(12-17)22(28)29)23(34)31-16-10-8-14(9-11-16)18-6-1-2-7-20(18)37(30,35)36/h1-13H,(H3,28,29)(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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.036; 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 · 4680