Molecule card · MolClass #22937

4597

4597: 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: 22937
InChIKey: DKTPVDUBCWMCJR-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1S(=O)(=O)N(CC(N)=O)c2cc(C)cc(c2)OCCNc3ccncc3
Standard InChI: InChI=1S/C23H26N4O5S/c1-17-13-19(15-20(14-17)32-12-11-26-18-7-9-25-10-8-18)27(16-23(24)28)33(29,30)22-6-4-3-5-21(22)31-2/h3-10,13-15H,11-12,16H2,1-2H3,(H2,24,28)(H,25,26)
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
4147#22504

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.405; 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 · 4597