Molecule card · MolClass #21551

3133

3133: 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: 21551
InChIKey: SZBGAKRKURPQNJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)NCc3cc(ccc3Cl)Cl
Standard InChI: InChI=1S/C25H26Cl2N4O5S/c26-20-9-11-22(27)19(14-20)15-28-24(32)16-29-25(33)23(12-10-21-8-4-5-13-31(21)34)30-37(35,36)17-18-6-2-1-3-7-18/h1-9,11,13-14,23,30H,10,12,15-17H2,(H,28,32)(H,29,33)
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
3402#21804
4055#22415
4058#22418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.892; 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 · 3133