Molecule card · MolClass #49332

24836824

24836824: 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: 24836824Mitochondrial Fusion · compound_name
MolClass ID: 49332
InChIKey: BHUQHJVRFJYQEL-XDHOZWIPSA-N
Canonical SMILES: CC(=NNC(NCc1ccccc1)=S)c2ccc(cc2)Br
Standard InChI: InChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,21)/b19-12+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]NCc2ccccc2

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.

24837589#49028
24827732#49350
22403682#50174
17403588#51190
RDR 00802#60515
RDR 00803#80580
CC(NC(=S)NN=Cc1ccccc1O)c1ccccc1#150840
CC(NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1#151821

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.487; 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 · 24836824