Molecule card · MolClass #20222

1748

1748: 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: 20222
InChIKey: GABBGRJQCMHDRB-QGZVFWFLSA-N
Canonical SMILES: CCC(C)NC(=O)c1cc(N)cc(c1)C3=CN=C(NC(C)C)C(=O)N3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C28H36N8O3/c1-5-17(4)35-27(38)21-10-20(11-22(29)12-21)23-14-33-26(34-16(2)3)28(39)36(23)15-24(37)32-13-18-6-8-19(9-7-18)25(30)31/h6-12,14,16-17H,5,13,15,29H2,1-4H3,(H3,30,31)(H,32,37)(H,33,34)(H,35,38)/t17-/m1/s1
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.729; 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 · 1748