Molecule card · MolClass #45526

24793377

24793377: 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: 24793377Mitochondrial Fusion · compound_name
MolClass ID: 45526
InChIKey: NRJBFCCEWPKJGD-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C12H17N3O6S2/c1-2-22(18,19)13-7-9-14(10-8-13)23(20,21)12-6-4-3-5-11(12)15(16)17/h3-6H,2,7-10H2,1H3
Stored Murcko scaffold: S(c1ccccc1)N2CCNCC2

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.

1914462#12592
1051142#13617
24793463#44400
14722445#51909

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.597; 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 · 24793377