Molecule card · MolClass #22717

4368

4368: 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: 22717
InChIKey: FZCBDBRNODNYCX-JYFHCDHNSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(C(=N)NN)s1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C31H38N6O4S/c1-31(2,3)41-30(40)35-26(25(20-11-6-4-7-12-20)21-13-8-5-9-14-21)29(39)37-18-10-15-23(37)28(38)34-19-22-16-17-24(42-22)27(32)36-33/h4-9,11-14,16-17,23,25-26H,10,15,18-19,33H2,1-3H3,(H2,32,36)(H,34,38)(H,35,40)/t23-,26+/m0/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

14#18618
27#18713
1056#19545
1066#19555
1126#19615
2097#20565
2104#20571
2111#20578
2638#21068
2646#21076
3181#21598
3257#21670
4594#22934

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.315; 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 · 4368