Molecule card · MolClass #22625

4273

4273: 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: 22625
InChIKey: UMLIWTHQMHPRLZ-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)NCc3cc(ccc3n4cncn4)Cl
Standard InChI: InChI=1S/C23H19Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-9,13-14,31H,10-12H2,(H,30,35)
Stored Murcko scaffold: n1cnn(c1)-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.

1746#20220
1775#20249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 111.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.712; 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 · 4273