Molecule card · MolClass #44782

22411787

22411787: 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: 22411787Mitochondrial Fusion · compound_name
MolClass ID: 44782
InChIKey: CFXKFDBVNRLNNP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)N4NC(c2ccccc2(F))C3C(=O)N(C(=O)C34)c5cccc(C)c5
Standard InChI: InChI=1S/C26H22FN3O3/c1-15-10-12-17(13-11-15)24(31)30-23-21(22(28-30)19-8-3-4-9-20(19)27)25(32)29(26(23)33)18-7-5-6-16(2)14-18/h3-14,21-23,28H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2NC(c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

22411596#46111
22411785#47281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.507; 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 · 22411787