Molecule card · MolClass #44583

17411495

17411495: 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: 17411495Mitochondrial Fusion · compound_name
MolClass ID: 44583
InChIKey: SSVQOGCTKMVLCP-UHFFFAOYSA-N
Canonical SMILES: Cc2noc(NC(=O)c1ccccc1Cl)c2(C#N)
Standard InChI: InChI=1S/C12H8ClN3O2/c1-7-9(6-14)12(18-16-7)15-11(17)8-4-2-3-5-10(8)13/h2-5H,1H3,(H,15,17)
Stored Murcko scaffold: n1oc(cc1)N[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.

17411217#46182
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1#152157

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.664 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.651; 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 · 17411495