Molecule card · MolClass #36976

24812810

24812810: 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: 24812810Mitochondrial Fusion · compound_name
MolClass ID: 36976
InChIKey: JRBMSLQIKQUXAL-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC2(C)(N=C(c1ccccc1)C(N2)=S)
Standard InChI: InChI=1S/C14H18N2S/c1-10(2)9-14(3)15-12(13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17)
Stored Murcko scaffold: N1=C([CH]NC1)c2ccccc2

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.

24783152#38543
14735277#40188
4246586#41870

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.76; 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 · 24812810