Molecule card · MolClass #22504

4147

4147: 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: 22504
InChIKey: UHNCXCJRJXTMJR-UHFFFAOYSA-N
Canonical SMILES: CN(CCOc1cccc(c1)N(C)S(=O)(=O)c2ccccc2)c3ccncc3
Standard InChI: InChI=1S/C21H23N3O3S/c1-23(18-11-13-22-14-12-18)15-16-27-20-8-6-7-19(17-20)24(2)28(25,26)21-9-4-3-5-10-21/h3-14,17H,15-16H2,1-2H3
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
3959#22325
4144#22501
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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.962; 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 · 4147