Molecule card · MolClass #20395

1924

1924: 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: 20395
InChIKey: NVUICSDZEODCPP-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)NC(CCc1cccc[n+]1([O-]))C(=O)NCC(=O)NCc2cc(ccc2(CN))Cl
Standard InChI: InChI=1S/C22H30ClN5O5S/c1-2-11-34(32,33)27-20(9-8-19-5-3-4-10-28(19)31)22(30)26-15-21(29)25-14-17-12-18(23)7-6-16(17)13-24/h3-7,10,12,20,27H,2,8-9,11,13-15,24H2,1H3,(H,25,29)(H,26,30)
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
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: 8; 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: 165.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.024 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.663; 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 · 1924