Molecule card · MolClass #20657

2196

2196: 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: 20657
InChIKey: AKSXYNUPRMCZRR-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3cc(F)ccc3C(F)(F)F
Standard InChI: InChI=1S/C21H16ClF6N5O3/c22-16-9-30-18(31-11-20(24,25)15-3-1-2-6-33(15)36)19(35)32(16)10-17(34)29-8-12-7-13(23)4-5-14(12)21(26,27)28/h1-7,9H,8,10-11H2,(H,29,34)(H,30,31)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2cccc[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.

173#18689
187#18703
191#18709
198#18714
203#18719
204#18738
193#18743
194#18970
2164#20628
2180#20642
2192#20653
2197#20658
2200#20661
3185#21602
3198#21615
3225#21639
3807#22180
3808#22181
3960#22326
3963#22329

View all molecules with this scaffold →

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: 100.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.767; 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 · 2196