Molecule card · MolClass #22325

3959

3959: 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: 22325
InChIKey: QNSIKAKIUZRPEO-UHFFFAOYSA-N
Canonical SMILES: CN(c1cccc(c1)OCCNc2ccncc2)S(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C20H21N3O3S/c1-23(27(24,25)20-8-3-2-4-9-20)18-6-5-7-19(16-18)26-15-14-22-17-10-12-21-13-11-17/h2-13,16H,14-15H2,1H3,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)NSc3ccccc3

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.

119#18637
129#18645
141#18657
3805#22178
4144#22501
4147#22504
4597#22937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.399; 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 · 3959