Molecule card · MolClass #50074

22406990

22406990: 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: 22406990Mitochondrial Fusion · compound_name
MolClass ID: 50074
InChIKey: OMRAMGDLAVYLFA-UHFFFAOYSA-O
Canonical SMILES: CCCC[n+]2c(csc2(Nc1ccccc1))c3ccc(cc3Cl)Cl
Standard InChI: InChI=1S/C19H18Cl2N2S/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/p+1
Stored Murcko scaffold: s1cc([nH+]c1Nc2ccccc2)-c3ccccc3

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.

22406979#33306
24829174#49045
17514911#50380

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.622; 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 · 22406990