Molecule card · MolClass #23186

4861

4861: 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: 23186
InChIKey: UCXIDRXUYGEBNH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(NCCCCCCO)=NC(=C3(c2ccccc2))Cl
Standard InChI: InChI=1S/C26H31ClN6O3/c27-23-22(19-8-4-3-5-9-19)33(26(36)25(32-23)30-14-6-1-2-7-15-34)17-21(35)31-16-18-10-12-20(13-11-18)24(28)29/h3-5,8-13,34H,1-2,6-7,14-17H2,(H3,28,29)(H,30,32)(H,31,35)
Stored Murcko scaffold: N1=C[CH]N(C(=C1)c2ccccc2)C[CH]NCc3ccccc3

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.

1178#19667
1179#19668
1184#19673
1190#19679
1192#19681
1193#19682
1196#19685
1202#19691
1205#19694
1209#19698
1210#19699
1212#19701
1219#19708
1226#19715
1230#19719
1232#19721
1234#19723
1238#19727
1730#20204
1734#20208

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.017 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.686; 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 · 4861