Molecule card · MolClass #40108

24821403

24821403: 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: 24821403Mitochondrial Fusion · compound_name
MolClass ID: 40108
InChIKey: CAVLQMAASSCIQS-AATRIKPKSA-N
Canonical SMILES: CN(C)C=CC1=CC(=O)CC(C)(C)C1
Standard InChI: InChI=1S/C12H19NO/c1-12(2)8-10(5-6-13(3)4)7-11(14)9-12/h5-7H,8-9H2,1-4H3/b6-5+
Stored Murcko scaffold: C1=CCCC[CH]1

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.

115655-93-1#3072
78-59-1#5046
2244-16-8#5765
1932514#15609
1984614#15987
856405#26575
24810582#26894
26669386#27346
24783417#27706
26664820#28472
857690#33526
26658541#34774
24787063#37918
24820843#38173
857965#39013
4252236#39951
14728366#40313
24805252#40828
7977378#40867
7977088#40872

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 193.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.338; 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 · 24821403