Molecule card · MolClass #20392

1921

1921: 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: 20392
InChIKey: RTDFTJXTQRDILZ-UHFFFAOYSA-N
Canonical SMILES: NCc2ccc(cc2(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)CC(=O)O))Cl
Standard InChI: InChI=1S/C21H26ClN5O7S/c22-16-5-4-14(10-23)15(9-16)11-24-19(28)12-25-21(31)18(26-35(33,34)13-20(29)30)7-6-17-3-1-2-8-27(17)32/h1-5,8-9,18,26H,6-7,10-13,23H2,(H,24,28)(H,25,31)(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]CCCc2cccc[nH+]2

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.

1924#20395
1928#20399
1929#20400
3115#21533
3128#21546
3944#22310
4582#22922

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.064; 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 · 1921