Molecule card · MolClass #39023

22406647

22406647: 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: 22406647Mitochondrial Fusion · compound_name
MolClass ID: 39023
InChIKey: CADAXTBIDSEKLH-UHFFFAOYSA-N
Canonical SMILES: CCc3cccc(CC)c3(NC(=O)COn2nnc1ccc(cc12)C(F)(F)F)
Standard InChI: InChI=1S/C19H19F3N4O2/c1-3-12-6-5-7-13(4-2)18(12)23-17(27)11-28-26-16-10-14(19(20,21)22)8-9-15(16)24-25-26/h5-10H,3-4,11H2,1-2H3,(H,23,27)
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
22408659#37722

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.152; 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 · 22406647