Molecule card · MolClass #38661

24808426

24808426: 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: 24808426Mitochondrial Fusion · compound_name
MolClass ID: 38661
InChIKey: OWHICFWNCJNOSZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)Cn2nc(c1CCCCc12)C(F)(F)F
Standard InChI: InChI=1S/C14H20F3N3O/c1-9(2)7-18-12(21)8-20-11-6-4-3-5-10(11)13(19-20)14(15,16)17/h9H,3-8H2,1-2H3,(H,18,21)
Stored Murcko scaffold: n1cc2c([nH]1)CCCC2

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.

24803635#33664
24787298#38000
14721255#39323
24808609#39640
14721342#40227
24803588#40306
24803868#41061

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.797; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24808426