Molecule card · MolClass #41651

14745701

14745701: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14745701Mitochondrial Fusion · compound_name
MolClass ID: 41651
InChIKey: AYTRAXZUXHTUKI-GQCTYLIASA-N
Canonical SMILES: CCOC(=O)C=C1NC(=O)C(C)S1
Standard InChI: InChI=1S/C8H11NO3S/c1-3-12-7(10)4-6-9-8(11)5(2)13-6/h4-5H,3H2,1-2H3,(H,9,11)/b6-4+
Stored Murcko scaffold: S1[CH]N[CH]C1

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.

141-84-4#3837
1984193#15762
24826205#33361
860325#43345
4246132#43850
4245723#44466
24824996#44557

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.95; 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 · 14745701