Molecule card · MolClass #47498

3717667

3717667: 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: 3717667Mitochondrial Fusion · compound_name
MolClass ID: 47498
InChIKey: WUOVOMDOKHRJIO-FOWTUZBSSA-N
Canonical SMILES: CCC(=O)Oc2ccc(CC(=NO)c1ccc(O)cc1(O))o2
Standard InChI: InChI=1S/C15H15NO6/c1-2-14(19)22-15-6-4-10(21-15)8-12(16-20)11-5-3-9(17)7-13(11)18/h3-7,17-18,20H,2,8H2,1H3/b16-12+
Stored Murcko scaffold: o1cccc1C[CH]c2ccccc2

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.

CCOC(=O)c1oc(CC(=O)c2ccc(O)c(O)c2O)cc1#152905

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.086; 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 · 3717667