Molecule card · MolClass #50237

22402981

22402981: 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: 22402981Mitochondrial Fusion · compound_name
MolClass ID: 50237
InChIKey: YISSDERVCVSJHT-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2csc3ncnc(c23)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C21H17N3S/c1-2-7-16(8-3-1)18-13-25-21-19(18)20(22-14-23-21)24-11-10-15-6-4-5-9-17(15)12-24/h1-9,13-14H,10-12H2
Stored Murcko scaffold: n1cnc(c2c1scc2-c3ccccc3)N4Cc5ccccc5CC4

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.

22409834#49992
22406366#50121
22401021#50270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.064; 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 · 22402981