Molecule card · MolClass #44230

24807261

24807261: 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: 24807261Mitochondrial Fusion · compound_name
MolClass ID: 44230
InChIKey: LSKHBSODWYCLIB-UHFFFAOYSA-O
Canonical SMILES: COc1ccc(cc1)C(=O)C[n+]2ccc(N)c(C)c2(C)
Standard InChI: InChI=1S/C16H18N2O2/c1-11-12(2)18(9-8-15(11)17)10-16(19)13-4-6-14(20-3)7-5-13/h4-9,17H,10H2,1-3H3/p+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2ccccc2

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.

47203300#27632
26658575#28442
47198207#29838
24806886#32129
26658930#33610
24821223#40072
22413489#41115

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 24807261