Molecule card · MolClass #21961

3562

3562: 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: 21961
InChIKey: DNSFLJCSCRAPIO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1S(=O)(=O)NN3C=CC(C)=C(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O))Cl
Standard InChI: InChI=1S/C23H24ClN5O5S/c1-14-9-10-29(28-35(32,33)20-8-7-17(24)11-19(20)34-2)23(31)18(14)12-21(30)27-13-15-3-5-16(6-4-15)22(25)26/h3-11,28H,12-13H2,1-2H3,(H3,25,26)(H,27,30)
Stored Murcko scaffold: S(NN1C=CC=C([CH]1)C[CH]NCc2ccccc2)c3ccccc3

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.

3560#21959
3579#21974
3652#22044
3661#22052
3662#22053
5064#23380

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.987 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.054; 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 · 3562