Molecule card · MolClass #50862

17415326

17415326: 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: 17415326Mitochondrial Fusion · compound_name
MolClass ID: 50862
InChIKey: XJUMSEONBAMVST-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N(CCC(Cc1ccccc1)c2ccc3OCOc3(c2))Cc4ccccc4(F)
Standard InChI: InChI=1S/C26H26FNO3/c1-19(29)28(17-23-9-5-6-10-24(23)27)14-13-22(15-20-7-3-2-4-8-20)21-11-12-25-26(16-21)31-18-30-25/h2-12,16,22H,13-15,17-18H2,1H3
Stored Murcko scaffold: [N](Cc1ccccc1)CCC(c2ccc3OCOc3c2)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.387; 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 · 17415326