Molecule card · MolClass #35844

22401591

22401591: 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: 22401591Mitochondrial Fusion · compound_name
MolClass ID: 35844
InChIKey: BQXZYRJBFJGDSL-CYAKPIJTSA-N
Canonical SMILES: CC(=O)OC2CC45(CC(C)(O)C(CCC4(C(C)(O)C3C1OC1C(C)(C)C23(O)))C5(OC(C)=O))
Standard InChI: InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17?,18-,19+,21-,22-,23+,24-/m1/s1
Stored Murcko scaffold: O1C2CC3CCC45CCC(CCC4CC3C12)C5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.374; 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 · 22401591