Molecule card · MolClass #39177

4241504

4241504: 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: 4241504Mitochondrial Fusion · compound_name
MolClass ID: 39177
InChIKey: SDMMYBHYEFOUHE-UHFFFAOYSA-N
Canonical SMILES: CCc1nc(C)cn1S(=O)(=O)c2cc(ccc2(OC))Br
Standard InChI: InChI=1S/C13H15BrN2O3S/c1-4-13-15-9(2)8-16(13)20(17,18)12-7-10(14)5-6-11(12)19-3/h5-8H,4H2,1-3H3
Stored Murcko scaffold: n1ccn(Sc2ccccc2)c1

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.

1979809#15686
1707486#17336
1782953#18084
1525652#18334
7977323#27522
49642767#28661
22414353#28997
17508968#30027
7964677#32792
24802078#33432
24802942#33772
22413946#34027
7975285#37895
7976249#38256
24789624#39264
24801909#39600
24797324#40070
24789623#40778
24797610#40911
7967780#41060

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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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.065; 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 · 4241504