Molecule card · MolClass #39687

24784266

24784266: 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: 24784266Mitochondrial Fusion · compound_name
MolClass ID: 39687
InChIKey: XXLBMFOSCVWZAC-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccccc4(CN3CCN(Cc1cccc2nonc12)CC3(CCO))
Standard InChI: InChI=1S/C22H28N4O3/c1-2-28-21-9-4-3-6-17(21)15-26-12-11-25(16-19(26)10-13-27)14-18-7-5-8-20-22(18)24-29-23-20/h3-9,19,27H,2,10-16H2,1H3
Stored Murcko scaffold: n1onc2c1cccc2CN3CCN(Cc4ccccc4)CC3

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.

24799380#38239
24786434#41808

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.8; 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 · 24784266