Molecule card · MolClass #42880

17505946

17505946: 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: 17505946Mitochondrial Fusion · compound_name
MolClass ID: 42880
InChIKey: VIJYHUYYAJEIMU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n3c4nc5ccccc5(nc4(nc3(c2cccs2)))
Standard InChI: InChI=1S/C20H14N4S/c1-13-8-10-14(11-9-13)24-19(17-7-4-12-25-17)23-18-20(24)22-16-6-3-2-5-15(16)21-18/h2-12H,1H3
Stored Murcko scaffold: n1c2nc(-c3sccc3)n(-c4ccccc4)c2nc5ccccc15

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.

17511672#41587
17511878#42905

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: 71.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.035; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17505946