Molecule card · MolClass #19799

1310

1310: 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: 19799
InChIKey: PNJIHJHHPABIHF-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cccc(c4)S(C)=N
Standard InChI: InChI=1S/C24H23N5O3S2/c1-16-14-22(29(28-16)19-6-5-7-20(15-19)33(2)25)24(30)27-18-12-10-17(11-13-18)21-8-3-4-9-23(21)34(26,31)32/h3-15,25H,1-2H3,(H,27,30)(H2,26,31,32)
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
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
1423#19912

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 1310