Molecule card · MolClass #43730

24826810

24826810: 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: 24826810Mitochondrial Fusion · compound_name
MolClass ID: 43730
InChIKey: DBYAJPFDIKMDEQ-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(cc1Cl)Cl)C(=C(Nc2ccc(cc2)SC(F)F)[S-])[n+]3ccccc3
Standard InChI: InChI=1S/C21H14Cl2F2N2OS2/c22-13-4-9-16(17(23)12-13)19(28)18(27-10-2-1-3-11-27)20(29)26-14-5-7-15(8-6-14)30-21(24)25/h1-12,21H,(H-,26,28,29)
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
24828075#43530
24827936#43531

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.175; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24826810