Molecule card · MolClass #39092

24780388

24780388: 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: 24780388Mitochondrial Fusion · compound_name
MolClass ID: 39092
InChIKey: RPEQRBKDDHIJOC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC3(C)(N1CC2(C)(CN3(CC(C)(C1)C2(=O))))
Standard InChI: InChI=1S/C15H24N2O3/c1-5-20-11(18)6-15(4)16-7-13(2)8-17(15)10-14(3,9-16)12(13)19/h5-10H2,1-4H3
Stored Murcko scaffold: [CH]1C2CN3CN(C2)CC1C3

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.

22413545#27548
7975686#28936
24805542#45958

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.062; 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 · 24780388