Molecule card · MolClass #37916

7969170

7969170: 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: 7969170Mitochondrial Fusion · compound_name
MolClass ID: 37916
InChIKey: GQCQSKSVHJCCJF-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)C2=C(C)C(=O)OC12(CCC(C)CC1)
Standard InChI: InChI=1S/C16H25NO3/c1-5-11(3)17-14(18)13-12(4)15(19)20-16(13)8-6-10(2)7-9-16/h10-11H,5-9H2,1-4H3,(H,17,18)
Stored Murcko scaffold: O1[CH]C=CC12CCCCC2

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.

1565470#18002
7977749#37155
14725570#37476
14725698#39955
7972974#40613
7973392#40849

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.849; 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 · 7969170