Molecule card · MolClass #43406

14725472

14725472: 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: 14725472Mitochondrial Fusion · compound_name
MolClass ID: 43406
InChIKey: SHZLIYLKFPWZHZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=3C(OC1(C(=O)c2ccccc2(C1(=O)))C=3(C(=O)OC))c4ccccc4(C)
Standard InChI: InChI=1S/C23H18O7/c1-12-8-4-5-9-13(12)18-16(21(26)28-2)17(22(27)29-3)23(30-18)19(24)14-10-6-7-11-15(14)20(23)25/h4-11,18H,1-3H3
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.

14721959#43483
14724460#43901

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: 406.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.366; 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 · 14725472