Molecule card · MolClass #20393

1922

1922: 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: 20393
InChIKey: MQICFTQLGKMUEJ-UHFFFAOYSA-N
Canonical SMILES: NCc3ccccc3(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)
Standard InChI: InChI=1S/C26H31N5O5S/c27-16-21-10-4-5-11-22(21)17-28-25(32)18-29-26(33)24(14-13-23-12-6-7-15-31(23)34)30-37(35,36)19-20-8-2-1-3-9-20/h1-12,15,24,30H,13-14,16-19,27H2,(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
1925#20396
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.77; 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 · 1922