Molecule card · MolClass #47834

4241638

4241638: 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: 4241638Mitochondrial Fusion · compound_name
MolClass ID: 47834
InChIKey: NRNJUMUIHULYBM-UHFFFAOYSA-N
Canonical SMILES: CC(NS(C)(=O)=O)C(c1cccs1)N2CCN(C)CC2
Standard InChI: InChI=1S/C13H23N3O2S2/c1-11(14-20(3,17)18)13(12-5-4-10-19-12)16-8-6-15(2)7-9-16/h4-5,10-11,13-14H,6-9H2,1-3H3
Stored Murcko scaffold: s1cccc1CN2CCNCC2

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.

24784908#36694
24799811#41098
4245739#45826
24786334#47830

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.249; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4241638