Molecule card · MolClass #47049

24810187

24810187: 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: 24810187Mitochondrial Fusion · compound_name
MolClass ID: 47049
InChIKey: JBXTZRPOFLDERS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N2C(=O)C3C(C2(=O))C5C=CC3C45(CC4)
Standard InChI: InChI=1S/C18H16N2O4/c1-9-2-5-12(13(8-9)20(23)24)19-16(21)14-10-3-4-11(15(14)17(19)22)18(10)6-7-18/h2-5,8,10-11,14-15H,6-7H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C([CH]2)C4C=CC3C54CC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.808; 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 · 24810187