Molecule card · MolClass #41672

24799718

24799718: 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: 24799718Mitochondrial Fusion · compound_name
MolClass ID: 41672
InChIKey: XISKRWOCZMWQNM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c3cc(CN2CCN(Cc1ccc(C)cc1)C(CCO)C2)cs3
Standard InChI: InChI=1S/C21H28N2O2S/c1-16-3-5-18(6-4-16)13-23-9-8-22(14-20(23)7-10-24)12-19-11-21(17(2)25)26-15-19/h3-6,11,15,20,24H,7-10,12-14H2,1-2H3
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
24800749#43608
24800613#45056
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.143; 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 · 24799718