Molecule card · MolClass #50180

22404326

22404326: 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: 22404326Mitochondrial Fusion · compound_name
MolClass ID: 50180
InChIKey: PYTKEDUGZBYZCZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(N1CCN(CC1)C(c2ccccc2)c3ccccc3)=S
Standard InChI: InChI=1S/C21H27N3S/c1-17(2)22-21(25)24-15-13-23(14-16-24)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H,22,25)
Stored Murcko scaffold: [N]1CCN(CC1)C(c2ccccc2)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.

24802904#49443
24781121#49822
17507380#50583
17507471#50584
17506996#50617

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.619; 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 · 22404326