Molecule card · MolClass #20232

1758

1758: 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: 20232
InChIKey: NZYFWRFASWDDSD-UHFFFAOYSA-N
Canonical SMILES: OC(Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)NCc3cccc(c3)Cl
Standard InChI: InChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2
Stored Murcko scaffold: n1ccccc1CCNc2cccc([nH+]2)CCNCc3ccccc3

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.

1763#20237
1762#20282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.346; 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 · 1758