Molecule card · MolClass #37139

14725689

14725689: 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: 14725689Mitochondrial Fusion · compound_name
MolClass ID: 37139
InChIKey: HIJHNNAKJPQRND-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OC2OC3COC(C)(C)OC3(C(O)C2(NC(C)=O))
Standard InChI: InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-11(22-4)6-8-12/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)
Stored Murcko scaffold: O1COC2CCC(Oc3ccccc3)OC2C1

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.

24808025#33318
14727987#37165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.418; 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 · 14725689