Molecule card · MolClass #41853

24786655

24786655: 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: 24786655Mitochondrial Fusion · compound_name
MolClass ID: 41853
InChIKey: AOHAWVDKEKBTHF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3ccc(CCC(=O)O)n3(NC(=O)c2ccc(O)cc2)
Standard InChI: InChI=1S/C21H20N2O5/c1-28-18-10-4-14(5-11-18)19-12-6-16(7-13-20(25)26)23(19)22-21(27)15-2-8-17(24)9-3-15/h2-6,8-12,24H,7,13H2,1H3,(H,22,27)(H,25,26)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nn2cccc2-c3ccccc3

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.

24782724#40855
24786271#43936

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.843; 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 · 24786655