Molecule card · MolClass #50079

22406209

22406209: 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: 22406209Mitochondrial Fusion · compound_name
MolClass ID: 50079
InChIKey: GTAPYAIIWYXPPJ-VULFUBBASA-N
Canonical SMILES: Cc1ccc(C(C)C)c(c1)OCc2ccc(cc2)C(=O)NN=Cc3ccc(O)cc3(O)
Standard InChI: InChI=1S/C25H26N2O4/c1-16(2)22-11-4-17(3)12-24(22)31-15-18-5-7-19(8-6-18)25(30)27-26-14-20-9-10-21(28)13-23(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30)/b26-14+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc(cc2)COc3ccccc3

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.

8003-2415#24443
22415045#49881

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.438; 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 · 22406209