Molecule card · MolClass #45594

24809391

24809391: 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: 24809391Mitochondrial Fusion · compound_name
MolClass ID: 45594
InChIKey: ZXJRGRROEBDZEA-UHFFFAOYSA-N
Canonical SMILES: O=C(O)COC=2C(=O)c3ccccc3(OC=2(c1ccco1))
Standard InChI: InChI=1S/C15H10O6/c16-12(17)8-20-15-13(18)9-4-1-2-5-10(9)21-14(15)11-6-3-7-19-11/h1-7H,8H2,(H,16,17)
Stored Murcko scaffold: o1cccc1C=2Oc3ccccc3[CH]C2

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.

24788631#28095
47201913#32099
24809145#42513
24795169#43410

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.954; 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 · 24809391