Structure of molecule 18676

Molecule card · MolClass #18676

160

160: 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
18676
InChIKey
WETHBOHPQYGWRR-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)OC(=O)N(CCOc1cccc(c1)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccncc4
Standard InChI
InChI=1S/C30H31N3O7S2/c1-30(2,3)40-29(34)32(24-17-19-31-20-18-24)21-22-39-26-12-10-11-25(23-26)33(41(35,36)27-13-6-4-7-14-27)42(37,38)28-15-8-5-9-16-28/h4-20,23H,21-22H2,1-3H3
Stored Murcko scaffold
n1ccc([N]CCOc2cccc(c2)N(Sc3ccccc3)Sc4ccccc4)cc1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
139.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
609.716 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.667
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 · 160