Molecule card · MolClass #22415

4055

4055: 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: 22415
InChIKey: VZKGCPIPMOIXSZ-UHFFFAOYSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccc(cc2)CC(=O)O))Cl
Standard InChI: InChI=1S/C28H32ClN5O7S/c29-23-9-8-21(15-30)22(14-23)16-31-26(35)17-32-28(38)25(11-10-24-3-1-2-12-34(24)39)33-42(40,41)18-20-6-4-19(5-7-20)13-27(36)37/h1-9,12,14,25,33H,10-11,13,15-18,30H2,(H,31,35)(H,32,38)(H,36,37)
Stored Murcko scaffold: S(NC([CH]NC[CH]NCc1ccccc1)CCc2cccc[nH+]2)Cc3ccccc3

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.

1909#20380
1913#20384
1922#20393
1925#20396
3106#21524
3107#21525
3133#21551
3402#21804
4058#22418

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.103 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.819; 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 · 4055