Molecule card · MolClass #50155

22405003

22405003: 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: 22405003Mitochondrial Fusion · compound_name
MolClass ID: 50155
InChIKey: LBUHIHYKAGUWTC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C[n+]3ccc1ccccc1c3(Cc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C20H19ClNO2/c1-2-24-20(23)14-22-12-11-16-5-3-4-6-18(16)19(22)13-15-7-9-17(21)10-8-15/h3-12H,2,13-14H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)Cc2[nH+]ccc3ccccc32

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.

49646188#27607
22404995#31162
24824150#33231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.824 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.088; 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 · 22405003