Molecule card · MolClass #38709

864045

864045: 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: 864045Mitochondrial Fusion · compound_name
MolClass ID: 38709
InChIKey: MXUJAKDFMUGPHN-UHFFFAOYSA-N
Canonical SMILES: Cc2oc(C)c3C=4OC(N)=C(C#N)C(c1ccccc1)C=4(C=CC(=O)c23)
Standard InChI: InChI=1S/C21H16N2O3/c1-11-17-16(24)9-8-14-19(13-6-4-3-5-7-13)15(10-22)21(23)26-20(14)18(17)12(2)25-11/h3-9,19H,23H2,1-2H3
Stored Murcko scaffold: o1cc2[CH]C=CC3=C(OC=CC3c4ccccc4)c2c1

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.

3241124#10030
864213#28331
864292#39423

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.817; 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 · 864045