Molecule card · MolClass #15943

1931252

1931252: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24780498Mitochondrial Fusion · compound_name
MolClass ID: 15943
InChIKey: ZAQQQXVFSFKFHV-VOTSOKGWSA-N
Canonical SMILES: CNC=C1C(=O)CC(C)(C)C(C(=O)OC)C1(=O)
Standard InChI: InChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,13H,5H2,1-4H3/b7-6+
Stored Murcko scaffold: [CH]1[CH]CCC[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.

1931402#17420
24789408#30515
7974749#32016
7974403#43662

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.247; 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.

Auto-fluorescence Prediction
Dataset #13 · 1931252
Mitochondrial Fusion
Dataset #19 · 24780498