Molecule card · MolClass #42835

22411841

22411841: 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: 22411841Mitochondrial Fusion · compound_name
MolClass ID: 42835
InChIKey: JCOVVTBQTGBSMP-UHFFFAOYSA-N
Canonical SMILES: CCOP(NN(Cc1ccccc1)C(=O)c2ccccc2)(OCC)=S
Standard InChI: InChI=1S/C18H23N2O3PS/c1-3-22-24(25,23-4-2)19-20(15-16-11-7-5-8-12-16)18(21)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H,19,25)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2ccccc2

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.

2623#21054
4231#22583
ZINC29505640#23438

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.494; 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 · 22411841