Molecule card · MolClass #43901

14724460

14724460: 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: 14724460Mitochondrial Fusion · compound_name
MolClass ID: 43901
InChIKey: BEYHXTRSACTXAI-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=3C(OC1(C(=O)c2ccccc2(C1(=O)))C=3(C(=O)OC))c4cccc(F)c4
Standard InChI: InChI=1S/C22H15FO7/c1-28-20(26)15-16(21(27)29-2)22(30-17(15)11-6-5-7-12(23)10-11)18(24)13-8-3-4-9-14(13)19(22)25/h3-10,17H,1-2H3
Stored Murcko scaffold: O1C(C=CC12[CH]c3ccccc3[CH]2)c4ccccc4

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.

14725472#43406
14721959#43483

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.09; 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 · 14724460