Molecule card · MolClass #43139

24831357

24831357: 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: 24831357Mitochondrial Fusion · compound_name
MolClass ID: 43139
InChIKey: NEOFIBPLNQQSGZ-UHFFFAOYSA-O
Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)C[n+]4c2ccc(F)c(F)c2n3CCCCCc34
Standard InChI: InChI=1S/C22H21F2N3O2/c1-14(28)25-16-8-6-15(7-9-16)19(29)13-27-18-11-10-17(23)21(24)22(18)26-12-4-2-3-5-20(26)27/h6-11H,2-5,12-13H2,1H3/p+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
24825464#40346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.124; 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 · 24831357