Molecule card · MolClass #20396

1925

1925: 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: 20396
InChIKey: MEAGNALNYUREBU-HSZRJFAPSA-N
Canonical SMILES: O=C(CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)NCc3cccc(c3)Cl
Standard InChI: InChI=1S/C25H27ClN4O5S/c26-21-10-6-9-20(15-21)16-27-24(31)17-28-25(32)23(13-12-22-11-4-5-14-30(22)33)29-36(34,35)18-19-7-2-1-3-8-19/h1-11,14-15,23,29H,12-13,16-18H2,(H,27,31)(H,28,32)/t23-/m1/s1
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
3106#21524
3107#21525
3133#21551
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: 531.026 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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 · 1925