Molecule card · MolClass #21546

3128

3128: 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: 21546
InChIKey: JGOKMBUFCGMYLP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(=O)NC(CCc1cccc[n+]1([O-]))C(=O)NCC(=O)NCc2cc(ccc2(CN))Cl
Standard InChI: InChI=1S/C22H26ClN5O6/c1-34-22(32)21(31)27-18(8-7-17-4-2-3-9-28(17)33)20(30)26-13-19(29)25-12-15-10-16(23)6-5-14(15)11-24/h2-6,9-10,18H,7-8,11-13,24H2,1H3,(H,25,29)(H,26,30)(H,27,31)
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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.926 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.952; 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 · 3128