Molecule card · MolClass #21400

2981

2981: 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: 21400
InChIKey: GFHOGEJSWKEKFD-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(=O)NCC(F)(F)F))C(=N)N)
Standard InChI: InChI=1S/C31H38F3N9O4/c1-5-17(4)42-28(45)21-8-20(9-22(35)10-21)24-13-39-27(41-16(2)3)30(47)43(24)14-25(44)38-12-19-7-6-18(26(36)37)11-23(19)29(46)40-15-31(32,33)34/h6-11,13,16-17H,5,12,14-15,35H2,1-4H3,(H3,36,37)(H,38,44)(H,39,41)(H,40,46)(H,42,45)/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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.559; 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 · 2981