Structure of molecule 20397

Molecule card · MolClass #20397

1926

1926: 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
20397
InChIKey
MSGIVKVHYHVPNL-UHFFFAOYSA-N
Canonical SMILES
O=C(CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)NCc3ccc(Cl)s3
Standard InChI
InChI=1S/C23H25ClN4O5S2/c24-21-12-10-19(34-21)14-25-22(29)15-26-23(30)20(11-9-18-8-4-5-13-28(18)31)27-35(32,33)16-17-6-2-1-3-7-17/h1-8,10,12-13,20,27H,9,11,14-16H2,(H,25,29)(H,26,30)
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
537.054 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.957
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 · 1926