Molecule card · MolClass #20245

1771

1771: 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: 20245
InChIKey: VJQIKUGGCYINJF-UHFFFAOYSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl))Cl
Standard InChI: InChI=1S/C22H21Cl2F2N5O2/c23-16-5-4-14(11-27)15(9-16)12-29-21(32)10-18-17(24)6-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19/h1-9,30H,10-13,27H2,(H,29,32)
Stored Murcko scaffold: n1ccccc1CCNc2cccc([nH+]2)C[CH]NCc3ccccc3

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.

1741#20215
1750#20224
1759#20233
1767#20241
1770#20244
3011#21430
3045#21464
3927#22294
4567#22907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.55; 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 · 1771