Molecule card · MolClass #22918

4578

4578: 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: 22918
InChIKey: VNLJNTQFRVSHJS-DEOSSOPVSA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H34N8O4S/c29-26(30)22-7-3-4-19(16-22)17-24(34-41(39,40)23-9-8-20-5-1-2-6-21(20)18-23)27(38)36-14-12-35(13-15-36)25(37)10-11-33-28(31)32/h1-9,16,18,24,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t24-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3ccccc3c2)Cc4ccccc4)CC1

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.

42#18591
936#19425
941#19430
947#19436
949#19438
2044#20514
2529#20968
2548#20981
2557#20990
2558#20991
3253#21667
4096#22455
4500#22842
4977#23297
4983#23302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 4578