Molecule card · MolClass #51725

14730178

14730178: 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: 14730178Mitochondrial Fusion · compound_name
MolClass ID: 51725
InChIKey: YGKJCHLQHUILMM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(C#N)c2ccc3c(cc(nc3(n2))C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C19H11F6N3/c1-10-2-4-11(5-3-10)13(9-26)15-7-6-12-14(18(20,21)22)8-16(19(23,24)25)28-17(12)27-15/h2-8,13H,1H3
Stored Murcko scaffold: n1cccc2ccc(nc12)Cc3ccccc3

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.

1910301#18130
14730675#51689
14730674#51690
14730495#51731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.754; 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 · 14730178