Molecule card · MolClass #48156

17401902

17401902: 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: 17401902Mitochondrial Fusion · compound_name
MolClass ID: 48156
InChIKey: WJDZZRSELRBXOP-NTEUORMPSA-N
Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)c3ccc(C=C2C(C)=C(C#N)C(=O)NC2(=O))o3
Standard InChI: InChI=1S/C21H15ClN2O5/c1-3-28-21(27)15-8-12(4-6-17(15)22)18-7-5-13(29-18)9-14-11(2)16(10-23)20(26)24-19(14)25/h4-9H,3H2,1-2H3,(H,24,25,26)/b14-9+
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)C=C3C=C[CH]N[CH]3

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.

24822711#37685
24820894#39037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.121; 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 · 17401902