Molecule card · MolClass #40346

24825464

24825464: 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: 24825464Mitochondrial Fusion · compound_name
MolClass ID: 40346
InChIKey: GNFCGUMXDVVUEB-UHFFFAOYSA-N
Canonical SMILES: O=C(C[n+]3c1cc(ccc1n2CCCCCc23)C(F)(F)F)c4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19F3N3O3/c22-21(23,24)15-8-9-17-18(12-15)26(20-7-2-1-3-10-25(17)20)13-19(28)14-5-4-6-16(11-14)27(29)30/h4-6,8-9,11-12H,1-3,7,10,13H2/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2c3ccccc3n4c2CCCCC4

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.

24827404#39842
24831357#43139

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.365; 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 · 24825464