Molecule card · MolClass #48799

842889

842889: 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: 842889Mitochondrial Fusion · compound_name
MolClass ID: 48799
InChIKey: CFAQSQUURJCGNX-UHFFFAOYSA-N
Canonical SMILES: CCC(C)N(CC(=O)NCc1ccc(cc1)OC)C(=O)c2csnn2
Standard InChI: InChI=1S/C17H22N4O3S/c1-4-12(2)21(17(23)15-11-25-20-19-15)10-16(22)18-9-13-5-7-14(24-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,22)
Stored Murcko scaffold: n1nc([CH][N]C[CH]NCc2ccccc2)cs1

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.

14721797#45439
848894#47169

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.32; 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 · 842889