Molecule card · MolClass #47454

22412412

22412412: 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: 22412412Mitochondrial Fusion · compound_name
MolClass ID: 47454
InChIKey: LJEABRNOCLBOFA-UHFFFAOYSA-N
Canonical SMILES: NC=3OC=1CCCC(=O)C=1C(c2ccc(F)cc2)C=3[N+](=O)[O-]
Standard InChI: InChI=1S/C15H13FN2O4/c16-9-6-4-8(5-7-9)12-13-10(19)2-1-3-11(13)22-15(17)14(12)18(20)21/h4-7,12H,1-3,17H2
Stored Murcko scaffold: O1C=CC(c2ccccc2)C=3[CH]CCCC13

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.

1972138#18103
XAX 00144#80579

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.978; 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 · 22412412