Molecule card · MolClass #44832

22411719

22411719: 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: 22411719Mitochondrial Fusion · compound_name
MolClass ID: 44832
InChIKey: GIUVKJRTUZNDHF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)CSc4nc2ccncc2n4(CC(=O)Nc3cc(C)cc(C)c3)
Standard InChI: InChI=1S/C25H26N4OS/c1-16-5-6-19(4)20(10-16)15-31-25-28-22-7-8-26-13-23(22)29(25)14-24(30)27-21-11-17(2)9-18(3)12-21/h5-13H,14-15H2,1-4H3,(H,27,30)
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)C[CH]Nc4ccccc4

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.

3121422#17964
22411932#47691

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: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.052; 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 · 22411719