Molecule card · MolClass #22945

4606

4606: 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: 22945
InChIKey: JTMYEWHTKPPUQJ-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(CNc1c(cccc1S(=O)(=O)NC(Cc2nc(cs2)c3ccccc3)C(=O)N4CCC(CCO)CC4)C5)
Standard InChI: InChI=1S/C30H38N4O4S2/c1-30(2)18-23-9-6-10-26(28(23)31-20-30)40(37,38)33-24(29(36)34-14-11-21(12-15-34)13-16-35)17-27-32-25(19-39-27)22-7-4-3-5-8-22/h3-10,19,21,24,31,33,35H,11-18,20H2,1-2H3
Stored Murcko scaffold: n1c(scc1-c2ccccc2)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.412; 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 · 4606