Molecule card · MolClass #49864

22415597

22415597: 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: 22415597Mitochondrial Fusion · compound_name
MolClass ID: 49864
InChIKey: PSORKIJFZOFJRX-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(OCc2nnc(n2(Cc1ccccc1))S)
Standard InChI: InChI=1S/C17H17N3OS/c1-13-7-5-6-10-15(13)21-12-16-18-19-17(22)20(16)11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,22)
Stored Murcko scaffold: n1nc(n(c1)Cc2ccccc2)COc3ccccc3

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.

24807202#49404
24805602#49423
24794240#49591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.312; 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 · 22415597