Molecule card · MolClass #42266

859355

859355: 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: 859355Mitochondrial Fusion · compound_name
MolClass ID: 42266
InChIKey: CJPPGYKPWXEGHT-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc3c(c1)[n+]([O-])c2CCCCc2[n+]3([O-])
Standard InChI: InChI=1S/C14H16N2O3/c1-2-19-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9H,2-6H2,1H3
Stored Murcko scaffold: c1ccc2[nH+]c3c([nH+]c2c1)CCCC3

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.

14735944#27937
14741297#36941
4243581#36986
4245358#44498

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.226; 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 · 859355