Molecule card · MolClass #38926

858737

858737: 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: 858737Mitochondrial Fusion · compound_name
MolClass ID: 38926
InChIKey: UUPXNJLFTSBKPN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(NC#N)OC(C)=C(C)C2(c1ccc(O)cc1)
Standard InChI: InChI=1S/C17H18N2O4/c1-4-22-17(21)15-14(12-5-7-13(20)8-6-12)10(2)11(3)23-16(15)19-9-18/h5-8,14,19-20H,4H2,1-3H3
Stored Murcko scaffold: O1C=CC(C=C1)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.

1975243#17024
1971454#17052
CD 06681#80389

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: 91.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.879; 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 · 858737