Molecule card · MolClass #47830

24786334

24786334: 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: 24786334Mitochondrial Fusion · compound_name
MolClass ID: 47830
InChIKey: UOQHGTPHOYYCCE-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN1CCN(CC1(CCO))Cc2cccs2
Standard InChI: InChI=1S/C16H28N2OS/c1-14(2)5-7-18-9-8-17(12-15(18)6-10-19)13-16-4-3-11-20-16/h3-4,11,14-15,19H,5-10,12-13H2,1-2H3
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
4241638#47834

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.022; 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 · 24786334