Molecule card · MolClass #43530

24828075

24828075: 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: 24828075Mitochondrial Fusion · compound_name
MolClass ID: 43530
InChIKey: NLIITKQSZYVQCU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)C(=C(Nc2ccc(cc2)SC(F)F)[S-])[n+]3ccccc3
Standard InChI: InChI=1S/C22H17F2N3O3S2/c1-14-5-6-15(13-18(14)27(29)30)20(28)19(26-11-3-2-4-12-26)21(31)25-16-7-9-17(10-8-16)32-22(23)24/h2-13,22H,1H3,(H-,25,28,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]C(=CNc2ccccc2)[n+]3ccccc3

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.

17517073#39829
24825743#40004
24831772#41809
14744583#41965
14745454#41991
24825773#43416
24827936#43531
24826810#43730

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 101.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.049; 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 · 24828075