Molecule card · MolClass #22922

4582

4582: 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: 22922
InChIKey: VDJZDGBZCZVZJP-UHFFFAOYSA-N
Canonical SMILES: NCc2ccc(cc2(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NC(=O)C(=O)O))Cl
Standard InChI: InChI=1S/C21H24ClN5O6/c22-15-5-4-13(10-23)14(9-15)11-24-18(28)12-25-19(29)17(26-20(30)21(31)32)7-6-16-3-1-2-8-27(16)33/h1-5,8-9,17H,6-7,10-12,23H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)
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.

1921#20392
1924#20395
1928#20399
1929#20400
3115#21533
3128#21546
3944#22310

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.535; 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 · 4582