Molecule card · MolClass #20233

1759

1759: 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: 20233
InChIKey: FYLJTQNKAOOGHV-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(cc1C(CO)NC(=O)Cc3c(ccc(NCC(F)(F)c2ccccn2)[n+]3([O-]))Cl)Cl
Standard InChI: InChI=1S/C23H23Cl2F2N5O3/c24-15-5-4-14(11-28)16(9-15)18(12-33)31-22(34)10-19-17(25)6-7-21(32(19)35)30-13-23(26,27)20-3-1-2-8-29-20/h1-9,18,30,33H,10-13,28H2,(H,31,34)
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
1767#20241
1770#20244
1771#20245
3011#21430
3045#21464
3927#22294
4567#22907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.944; 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 · 1759