Structure of molecule 20398

Molecule card · MolClass #20398

1927

1927: 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
20398
InChIKey
QGOXKFALRVSFNR-UHFFFAOYSA-N
Canonical SMILES
O=C(CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)NCc3cccs3
Standard InChI
InChI=1S/C23H26N4O5S2/c28-22(24-15-20-10-6-14-33-20)16-25-23(29)21(12-11-19-9-4-5-13-27(19)30)26-34(31,32)17-18-7-2-1-3-8-18/h1-10,13-14,21,26H,11-12,15-17H2,(H,24,28)(H,25,29)
Stored Murcko scaffold
s1cccc1CN[CH]CN[CH]C(NSCc2ccccc2)CCc3cccc[nH+]3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
167.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
502.609 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.71
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 · 1927