Molecule card · MolClass #42448

17432856

17432856: 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: 17432856Mitochondrial Fusion · compound_name
MolClass ID: 42448
InChIKey: XSLQSGUJFLECFF-PKNBQFBNSA-N
Canonical SMILES: CCOc2c(C=C(C#N)C(N)=O)c1ccccc1n2(CC)
Standard InChI: InChI=1S/C16H17N3O2/c1-3-19-14-8-6-5-7-12(14)13(16(19)21-4-2)9-11(10-17)15(18)20/h5-9H,3-4H2,1-2H3,(H2,18,20)/b11-9+
Stored Murcko scaffold: c1ccc2[nH]ccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 81.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.45; 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 · 17432856