Molecule card · MolClass #19698

1209

1209: 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: 19698
InChIKey: DHQDQOMFUWGNEQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC3=NC(=C(c1cccc(c1)C(=O)O)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
Standard InChI: InChI=1S/C24H25ClN6O4/c1-13(2)29-22-23(33)31(12-18(32)28-11-14-6-8-15(9-7-14)21(26)27)19(20(25)30-22)16-4-3-5-17(10-16)24(34)35/h3-10,13H,11-12H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)(H,34,35)
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
1210#19699
1212#19701
1219#19708
1226#19715
1230#19719
1232#19721
1234#19723
1238#19727
1730#20204
1734#20208
1748#20222

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.947 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.461; 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 · 1209