Molecule card · MolClass #49287

24812735

24812735: 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: 24812735Mitochondrial Fusion · compound_name
MolClass ID: 49287
InChIKey: HPGKJCFDLAZRAQ-UHFFFAOYSA-N
Canonical SMILES: CCC(C)(C)c2ccc(OCCCC[n+]1ccccc1)c(c2)C(C)(C)CC
Standard InChI: InChI=1S/C25H38NO/c1-7-24(3,4)21-14-15-23(22(20-21)25(5,6)8-2)27-19-13-12-18-26-16-10-9-11-17-26/h9-11,14-17,20H,7-8,12-13,18-19H2,1-6H3/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
24813299#49278
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: 368.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.245; 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 · 24812735