Structure of molecule 18684

Molecule card · MolClass #18684

168

168: 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
18684
InChIKey
FRYMQHCMFLWZSU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)N(c2cccc(c2)OCCN(c3ccncc3)C(=O)OC(C)(C)C)S(=O)(=O)c4ccc(C)cc4
Standard InChI
InChI=1S/C32H35N3O7S2/c1-24-9-13-29(14-10-24)43(37,38)35(44(39,40)30-15-11-25(2)12-16-30)27-7-6-8-28(23-27)41-22-21-34(26-17-19-33-20-18-26)31(36)42-32(3,4)5/h6-20,23H,21-22H2,1-5H3
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
637.77 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.541
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 · 168