Molecule card · MolClass #40036

24800645

24800645: 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: 24800645Mitochondrial Fusion · compound_name
MolClass ID: 40036
InChIKey: VDMMLLTVTVWXNT-UHFFFAOYSA-N
Canonical SMILES: CC(C)c3csc(CN2CCN(Cc1ccc(F)cc1)C(CCO)C2)n3
Standard InChI: InChI=1S/C20H28FN3OS/c1-15(2)19-14-26-20(22-19)13-23-8-9-24(18(12-23)7-10-25)11-16-3-5-17(21)6-4-16/h3-6,14-15,18,25H,7-13H2,1-2H3
Stored Murcko scaffold: n1ccsc1CN2CCN(Cc3ccccc3)CC2

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.

24784318#39421
24799827#39980
24800158#40885

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 67.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.274; 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 · 24800645