Molecule card · MolClass #21533

3115

3115: 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: 21533
InChIKey: PNVWMQMBULWKIM-UHFFFAOYSA-N
Canonical SMILES: NCc2ccc(cc2(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NCC(=O)O))Cl
Standard InChI: InChI=1S/C21H26ClN5O5/c22-16-5-4-14(10-23)15(9-16)11-25-19(28)12-26-21(31)18(24-13-20(29)30)7-6-17-3-1-2-8-27(17)32/h1-5,8-9,18,24H,6-7,10-13,23H2,(H,25,28)(H,26,31)(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.

1921#20392
1924#20395
1928#20399
1929#20400
3128#21546
3944#22310
4582#22922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 160.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.915 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.431; 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 · 3115