Molecule card · MolClass #50752

17433125

17433125: 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: 17433125Mitochondrial Fusion · compound_name
MolClass ID: 50752
InChIKey: JLRZQRMAYNOZCG-UHFFFAOYSA-N
Canonical SMILES: CCCCSc3nnc(c1ccccc1)c2ccccc23
Standard InChI: InChI=1S/C18H18N2S/c1-2-3-13-21-18-16-12-8-7-11-15(16)17(19-20-18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
4256390#30237
24807811#32473
14722464#48654
24782553#49825
17504225#50708
860311#52375

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: 51.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.351; 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 · 17433125