Molecule card · MolClass #20220

1746

1746: 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: 20220
InChIKey: GIBOAEAFTLZOFC-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)NCc3ccccc3n4cncn4
Standard InChI: InChI=1S/C23H20ClF2N7O2/c24-17-8-9-21(30-13-23(25,26)20-7-3-4-10-28-20)33(35)19(17)11-22(34)29-12-16-5-1-2-6-18(16)32-15-27-14-31-32/h1-10,14-15,30H,11-13H2,(H,29,34)
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.

1775#20249
4273#22625

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: 499.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.09; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1746