Molecule card · MolClass #22641

4289

4289: 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: 22641
InChIKey: OLQWKYOEBUBVRX-RUZDIDTESA-N
Canonical SMILES: COc1ccc(cc1)n6nc(c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56)S(C)(=O)=O
Standard InChI: InChI=1S/C31H32N4O5S/c1-40-26-13-11-24(12-14-26)35-29-28(30(32-35)41(2,38)39)16-18-34(31(29)37)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-33-17-15-25(36)20-33/h3-14,25,36H,15-20H2,1-2H3/t25-/m1/s1
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4CN5CCCC5)CC2)n1-c6ccccc6

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.

1905#20376
1935#20406
1943#20414
1946#20417
1948#20419
1950#20421
1951#20422
1956#20427
3090#21508
3096#21514
3137#21555
4924#23246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.921; 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 · 4289