Molecule card · MolClass #49069

24825209

24825209: 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: 24825209Mitochondrial Fusion · compound_name
MolClass ID: 49069
InChIKey: DAOVZNHVXCJTAS-DGPALRBDSA-N
Canonical SMILES: OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)C5CCCCC5
Standard InChI: InChI=1S/C31H40N2O4/c34-22-25-11-13-26(14-12-25)23-36-30-20-28(27-9-5-2-6-10-27)19-29(37-30)31(35)33-17-15-32(16-18-33)21-24-7-3-1-4-8-24/h1,3-4,7-8,11-14,19,27-28,30,34H,2,5-6,9-10,15-18,20-23H2/t28-,30+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(CC1OCc4ccccc4)C5CCCCC5

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.

3652212#12307
24824842#49071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.859; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24825209