Molecule card · MolClass #37722

22408659

22408659: 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: 22408659Mitochondrial Fusion · compound_name
MolClass ID: 37722
InChIKey: CWVXPWQACOUPLM-UHFFFAOYSA-N
Canonical SMILES: CCc3cccc(C)c3(NC(=O)COn2nnc1ccc(cc12)C(F)(F)F)
Standard InChI: InChI=1S/C18H17F3N4O2/c1-3-12-6-4-5-11(2)17(12)22-16(26)10-27-25-15-9-13(18(19,20)21)7-8-14(15)23-24-25/h4-9H,3,10H2,1-2H3,(H,22,26)
Stored Murcko scaffold: n1nn(OC[CH]Nc2ccccc2)c3ccccc13

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.

3716849#30236
3715465#34163
24825547#36278
24825586#36804
24826389#37146
24826386#37414
22406647#39023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.688; 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 · 22408659