Structure of molecule 23392

Molecule card · MolClass #23392

4275

4275: 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
23392
InChIKey
PEWQLWMIYGORBX-UHFFFAOYSA-N
Canonical SMILES
N#Cc4ccc(NCC(F)(F)c1ccccn1)[n+]([O-])c4(CC(=O)NCc2cc(ccc2n3cnnn3)Cl)
Standard InChI
InChI=1S/C23H18ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-9,14,30H,10,12-13H2,(H,29,36)
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CN[CH]Cc3cccc(NCCc4ncccc4)[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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
148.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
525.899 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.283
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 · 4275