Molecule card · MolClass #49278

24813299

24813299: 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: 24813299Mitochondrial Fusion · compound_name
MolClass ID: 49278
InChIKey: PDJZSOPTHHVYSX-UHFFFAOYSA-N
Canonical SMILES: CCC(C)(C)c2ccc(OCCCC[n+]1cccc(C)c1)c(c2)C(C)(C)CC
Standard InChI: InChI=1S/C26H40NO/c1-8-25(4,5)22-14-15-24(23(19-22)26(6,7)9-2)28-18-11-10-16-27-17-12-13-21(3)20-27/h12-15,17,19-20H,8-11,16,18H2,1-7H3/q+1
Stored Murcko scaffold: O(c1ccccc1)CCCC[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.

24813300#49277
24812735#49287
24806779#49400

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 13.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.471; 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 · 24813299