Molecule card · MolClass #20471

2000

2000: 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: 20471
InChIKey: HXSSMNFLJBUALU-UHFFFAOYSA-N
Canonical SMILES: N#Cc3ccc(NCC(F)(F)c1ccccn1)c(F)c3(CC(=O)NCc2ncccc2(F))
Standard InChI: InChI=1S/C22H17F4N5O/c23-16-4-3-9-28-18(16)12-30-20(32)10-15-14(11-27)6-7-17(21(15)24)31-13-22(25,26)19-5-1-2-8-29-19/h1-9,31H,10,12-13H2,(H,30,32)
Stored Murcko scaffold: n1ccccc1CN[CH]Cc2cccc(c2)NCCc3ncccc3

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.

No other molecules currently have this stored 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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.507; 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 · 2000