Molecule card · MolClass #50432

17513395

17513395: 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: 17513395Mitochondrial Fusion · compound_name
MolClass ID: 50432
InChIKey: JJVKTZPOAKNWCA-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1ccc(cc1)C(=O)NC3(NC(=O)N(CCCc2ccccc2)C3(=O))C(F)(F)F
Standard InChI: InChI=1S/C23H24F3N3O4/c1-15(2)33-18-12-10-17(11-13-18)19(30)27-22(23(24,25)26)20(31)29(21(32)28-22)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,27,30)(H,28,32)
Stored Murcko scaffold: c1ccc(cc1)[CH]NC2[CH]N([CH]N2)CCCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.704; 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 · 17513395