Molecule card · MolClass #36167

4255549

4255549: 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

Imported compound names: 4255549Mitochondrial Fusion · compound_name
MolClass ID: 36167
InChIKey: JJZJIGWCKSMVGL-UHFFFAOYSA-N
Canonical SMILES: Oc1ccccc1C2=CC(=NCCN2)C(F)(F)C(F)F
Standard InChI: InChI=1S/C13H12F4N2O/c14-12(15)13(16,17)11-7-9(18-5-6-19-11)8-3-1-2-4-10(8)20/h1-4,7,12,18,20H,5-6H2
Stored Murcko scaffold: N1=CC=C(NCC1)c2ccccc2

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.

14736261#27237
14736260#36203
24790523#37240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.798; 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.

Mitochondrial Fusion
Dataset #19 · 4255549