Molecule card · MolClass #35574

16952768

16952768: 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: 16952768Mitochondrial Fusion · compound_name
MolClass ID: 35574
InChIKey: RWVKFLYTLLEGBQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c[n+](c1)C2=Nc3ccccc3([N-]C2(=C(C#N)C#N))
Standard InChI: InChI=1S/C18H13N5/c1-12-7-13(2)11-23(10-12)18-17(14(8-19)9-20)21-15-5-3-4-6-16(15)22-18/h3-7,10-11H,1-2H3
Stored Murcko scaffold: N=1c2ccccc2[N-][CH]C1[n+]3ccccc3

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.

14744763#25714
17388419#35557

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.894; 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 · 16952768