Molecule card · MolClass #40808

17506301

17506301: 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: 17506301Mitochondrial Fusion · compound_name
MolClass ID: 40808
InChIKey: SOMXSHYNFUISMJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc[n+](c1)C(C)C(=O)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C23H22NO3/c1-3-27-23(26)21-10-7-15-24(16-21)17(2)22(25)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-17H,3H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]C[n+]3ccccc3

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.

17509096#47142
24802952#49441

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.104; 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 · 17506301