Molecule card · MolClass #21464

3045

3045: 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: 21464
InChIKey: LGPYFKQSVODCRK-UHFFFAOYSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)Cc2c(C#N)ccc(NCC(F)(F)c1ccccn1)[n+]2([O-])))Cl
Standard InChI: InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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
1771#20245
3011#21430
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.902 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.651; 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 · 3045