Molecule card · MolClass #20400

1929

1929: 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: 20400
InChIKey: XKFVFLKMBNKEGH-UHFFFAOYSA-N
Canonical SMILES: NCc2ccc(cc2(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NC(=O)CC(=O)O))Cl
Standard InChI: InChI=1S/C22H26ClN5O6/c23-16-5-4-14(11-24)15(9-16)12-25-20(30)13-26-22(33)18(27-19(29)10-21(31)32)7-6-17-3-1-2-8-28(17)34/h1-5,8-9,18H,6-7,10-13,24H2,(H,25,30)(H,26,33)(H,27,29)(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
3115#21533
3128#21546
3944#22310
4582#22922

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.926 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.02; 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 · 1929