Molecule card · MolClass #40878

17511746

17511746: 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: 17511746Mitochondrial Fusion · compound_name
MolClass ID: 40878
InChIKey: SUHSDBYPTUCXHW-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)[n+]3c(cn2CCCCCc23)c4ccc(cc4)OC
Standard InChI: InChI=1S/C23H27N2O2/c1-3-27-21-14-10-19(11-15-21)25-22(18-8-12-20(26-2)13-9-18)17-24-16-6-4-5-7-23(24)25/h8-15,17H,3-7,16H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2cn3c([n+]2-c4ccccc4)CCCCC3

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.

22400527#39785
17511620#40649
17511621#40732
24830872#41670

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.567; 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 · 17511746