Molecule card · MolClass #21113

2684

2684: 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: 21113
InChIKey: YKSYEOFSIXFDCG-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCNC3=NC(=C(c1ccccc1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
Standard InChI: InChI=1S/C25H30ClN7O2/c1-32(2)14-6-13-29-24-25(35)33(21(22(26)31-24)18-7-4-3-5-8-18)16-20(34)30-15-17-9-11-19(12-10-17)23(27)28/h3-5,7-12H,6,13-16H2,1-2H3,(H3,27,28)(H,29,31)(H,30,34)
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.005 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.174; 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 · 2684