Molecule card · MolClass #21122

2693

2693: 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: 21122
InChIKey: FONQKAVISOSPEM-UHFFFAOYSA-N
Canonical SMILES: CCCC(CCC)NC3=NC(=C(c1ccccc1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
Standard InChI: InChI=1S/C27H33ClN6O2/c1-3-8-21(9-4-2)32-26-27(36)34(23(24(28)33-26)19-10-6-5-7-11-19)17-22(35)31-16-18-12-14-20(15-13-18)25(29)30/h5-7,10-15,21H,3-4,8-9,16-17H2,1-2H3,(H3,29,30)(H,31,35)(H,32,33)
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.044 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.7; 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 · 2693