Molecule card · MolClass #45262

17514424

17514424: 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: 17514424Mitochondrial Fusion · compound_name
MolClass ID: 45262
InChIKey: BFBOGOOLMPHJJH-UHFFFAOYSA-N
Canonical SMILES: CCCCN2C(=O)C(F)=CN(Cc1ccc(OC)c(c1)[N+](=O)[O-])C2(=O)
Standard InChI: InChI=1S/C16H18FN3O5/c1-3-4-7-19-15(21)12(17)10-18(16(19)22)9-11-5-6-14(25-2)13(8-11)20(23)24/h5-6,8,10H,3-4,7,9H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C=CN([CH]1)Cc2ccccc2

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.

17506214#46130
17403418#46961
17408173#47241

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 17514424