Molecule card · MolClass #39925

24806632

24806632: 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: 24806632Mitochondrial Fusion · compound_name
MolClass ID: 39925
InChIKey: PKHXKOWXJNZTIG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC1(CCN(C)CC1(C)(C))(c2ccccc2)
Standard InChI: InChI=1S/C16H23NO2/c1-13(18)19-16(14-8-6-5-7-9-14)10-11-17(4)12-15(16,2)3/h5-9H,10-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2CCNCC2

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.

34798-80-6#2774
Pethidine#9195
865087#28814
856449#29427
24802819#31461
14725144#37295
24802865#38290
14725797#38298
856032#39074
14724590#39596
14721727#40519
14726278#42093
24786745#46278
24790204#48019
S 13216#80679
S 13644#80680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.792; 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 · 24806632