Molecule card · MolClass #42249

14732512

14732512: 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: 14732512Mitochondrial Fusion · compound_name
MolClass ID: 42249
InChIKey: CNIMVLCIILGGIX-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)C1C(=O)CC(CC1(=O))CC(C)SCC
Standard InChI: InChI=1S/C15H24O3S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,15H,4-9H2,1-3H3
Stored Murcko scaffold: [CH]1C[CH]CCC1

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.

1921116#16336
1922716#17173
7978244#29063
17507369#29816
14724551#30154
24817049#31693
4263901#37294

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.808; 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 · 14732512