Molecule card · MolClass #45056

24800613

24800613: 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: 24800613Mitochondrial Fusion · compound_name
MolClass ID: 45056
InChIKey: WWHHXFYDQMUALG-UHFFFAOYSA-N
Canonical SMILES: COCc1cc(ccc1(OC))CN3CCN(Cc2ccsc2)C(CCO)C3
Standard InChI: InChI=1S/C21H30N2O3S/c1-25-15-19-11-17(3-4-21(19)26-2)12-22-7-8-23(20(14-22)5-9-24)13-18-6-10-27-16-18/h3-4,6,10-11,16,20,24H,5,7-9,12-15H2,1-2H3
Stored Murcko scaffold: s1ccc(c1)CN2CCN(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.

24782317#38385
24783972#40216
24799547#40714
24799718#41672
24800749#43608
24800121#45066

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.827; 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 · 24800613