Molecule card · MolClass #43844

24805126

24805126: 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: 24805126Mitochondrial Fusion · compound_name
MolClass ID: 43844
InChIKey: FVQYHIYFHAVCLA-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC2C(Oc1ccc(C=O)cc1)OC(COC(C)=O)C(OC(C)=O)C2(OC(C)=O)
Standard InChI: InChI=1S/C21H25NO10/c1-11(24)22-18-20(30-14(4)27)19(29-13(3)26)17(10-28-12(2)25)32-21(18)31-16-7-5-15(9-23)6-8-16/h5-9,17-21H,10H2,1-4H3,(H,22,24)
Stored Murcko scaffold: O(c1ccccc1)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.

LOPAC 00824#329
Arbutin#2001
445227#9612
HMDB03546#24105
22405500#37163
24816661#37846
[O-][N+](=O)c1ccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)cc1#152125
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O#155141
OCc1ccccc1OC1OC(CO)C(O)C(O)C1O#155885
OCC1OC(Oc2ccccc2C=O)C(O)C(O)C1O#156523

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.148; 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 · 24805126