Molecule card · MolClass #49199

24816573

24816573: 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: 24816573Mitochondrial Fusion · compound_name
MolClass ID: 49199
InChIKey: RWBRWCVAOHARNF-UHFFFAOYSA-N
Canonical SMILES: O=C(C[n+]2cn(C(F)F)c1ccccc12)c3ccc(cc3)OC(F)F
Standard InChI: InChI=1S/C17H13F4N2O2/c18-16(19)23-10-22(13-3-1-2-4-14(13)23)9-15(24)11-5-7-12(8-6-11)25-17(20)21/h1-8,10,16-17H,9H2/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2c[nH]c3ccccc32

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.

24806179#44117
24783184#49770

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.937; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24816573