Molecule card · MolClass #20208

1734

1734: 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: 20208
InChIKey: HUQHMIWIONJISF-GOSISDBHSA-N
Canonical SMILES: CCC(C)NC(=O)c1cc(N)cc(c1)C3=CN=C(NC(C)C)C(=O)N3(CC(=O)NCc2ccc(cc2C(=O)NCC(=O)OC)C(=N)N)
Standard InChI: InChI=1S/C32H41N9O6/c1-6-18(4)40-30(44)22-9-21(10-23(33)11-22)25-14-37-29(39-17(2)3)32(46)41(25)16-26(42)36-13-20-8-7-19(28(34)35)12-24(20)31(45)38-15-27(43)47-5/h7-12,14,17-18H,6,13,15-16,33H2,1-5H3,(H3,34,35)(H,36,42)(H,37,39)(H,38,45)(H,40,44)/t18-/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
1748#20222

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 234.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.837; 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 · 1734