Molecule card · MolClass #47555

22407015

22407015: 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: 22407015Mitochondrial Fusion · compound_name
MolClass ID: 47555
InChIKey: BAORLHWQIUDVER-UHFFFAOYSA-N
Canonical SMILES: CN(C=[N+](C)C)c2cccc1C(=O)c3ccccc3(C(=O)c12)
Standard InChI: InChI=1S/C18H17N2O2/c1-19(2)11-20(3)15-10-6-9-14-16(15)18(22)13-8-5-4-7-12(13)17(14)21/h4-11H,1-3H3/q+1
Stored Murcko scaffold: c1ccc2cc3ccccc3cc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 22407015