Molecule card · MolClass #47430

24794434

24794434: 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: 24794434Mitochondrial Fusion · compound_name
MolClass ID: 47430
InChIKey: IFFBJMVVZVNCMK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC2C(OC(=O)Cc1ccccc1)OC(COC(C)=O)C(OC(C)=O)C2(OC(C)=O)
Standard InChI: InChI=1S/C22H27NO10/c1-12(24)23-19-21(31-15(4)27)20(30-14(3)26)17(11-29-13(2)25)32-22(19)33-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,24)
Stored Murcko scaffold: O([CH]Cc1ccccc1)C2OCCCC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.285; 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 · 24794434