Molecule card · MolClass #19708

1219

1219: 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: 19708
InChIKey: YSBAHWSIHWBSCV-UHFFFAOYSA-N
Canonical SMILES: CCCCC(C)NC3=NC(=C(c1ccccc1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
Standard InChI: InChI=1S/C26H31ClN6O2/c1-3-4-8-17(2)31-25-26(35)33(22(23(27)32-25)19-9-6-5-7-10-19)16-21(34)30-15-18-11-13-20(14-12-18)24(28)29/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
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
1226#19715
1230#19719
1232#19721
1234#19723
1238#19727
1730#20204
1734#20208
1748#20222

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.017 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.342; 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 · 1219