Molecule card · MolClass #38548

24830669

24830669: 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: 24830669Mitochondrial Fusion · compound_name
MolClass ID: 38548
InChIKey: KCELIRRYXRQITP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)[n+]4cc(c2ccccc2)n3CCCCCc34
Standard InChI: InChI=1S/C21H23N2O/c1-24-19-13-11-18(12-14-19)23-16-20(17-8-4-2-5-9-17)22-15-7-3-6-10-21(22)23/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+](-c3ccccc3)c4n2CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.53; 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 · 24830669