Molecule card · MolClass #46857

24821746

24821746: 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: 24821746Mitochondrial Fusion · compound_name
MolClass ID: 46857
InChIKey: ZMQBSFHEVYKYRW-UHFFFAOYSA-N
Canonical SMILES: CC1=NN(C(=O)N1c2c(F)cccc2(F))c3ncc(cc3Cl)C(F)(F)F
Standard InChI: InChI=1S/C15H8ClF5N4O/c1-7-23-25(13-9(16)5-8(6-22-13)15(19,20)21)14(26)24(7)12-10(17)3-2-4-11(12)18/h2-6H,1H3
Stored Murcko scaffold: n1ccccc1N2N=CN([CH]2)c3ccccc3

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.

24820280#37337
24819579#38511

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.696 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.582; 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 · 24821746