Molecule card · MolClass #44867

24813706

24813706: 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: 24813706Mitochondrial Fusion · compound_name
MolClass ID: 44867
InChIKey: KMUZVDRRMDLNOQ-UHFFFAOYSA-O
Canonical SMILES: Cc5ccccc5(NC(=O)C3c4cccc[n+]4(CC(=O)N3(Cc1ccc2OCOc2(c1))))
Standard InChI: InChI=1S/C24H21N3O4/c1-16-6-2-3-7-18(16)25-24(29)23-19-8-4-5-11-26(19)14-22(28)27(23)13-17-9-10-20-21(12-17)31-15-30-20/h2-12,23H,13-15H2,1H3/p+1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3[CH]C[n+]4ccccc4C3[CH]Nc5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.349; 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 · 24813706