Molecule card · MolClass #44040

24823054

24823054: 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: 24823054Mitochondrial Fusion · compound_name
MolClass ID: 44040
InChIKey: GOXXTTXECSQNOQ-UHFFFAOYSA-N
Canonical SMILES: CC2CCCCC2(NC(=O)CSc1ccsc1[N+](=O)[O-])
Standard InChI: InChI=1S/C13H18N2O3S2/c1-9-4-2-3-5-10(9)14-12(16)8-20-11-6-7-19-13(11)15(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,14,16)
Stored Murcko scaffold: s1ccc(SC[CH]NC2CCCCC2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.075; 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 · 24823054