Molecule card · MolClass #22780

4435

4435: 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: 22780
InChIKey: RBHXQJSQWPOQFJ-NDEPHWFRSA-N
Canonical SMILES: CCNc4ccc(C#CCC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(C)C3CCCC3)cc4
Standard InChI: InChI=1S/C29H33N3O3S/c1-3-30-25-18-15-22(16-19-25)9-8-14-28(29(33)32(2)26-12-6-7-13-26)31-36(34,35)27-20-17-23-10-4-5-11-24(23)21-27/h4-5,10-11,15-21,26,28,30-31H,3,6-7,12-14H2,1-2H3/t28-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4ccccc4

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.

28#18701
31#18715
20#18717
18#18723
2053#20521
2078#20546
3184#21601
4771#23099

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.41; 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 · 4435