Molecule card · MolClass #42343

24782438

24782438: 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: 24782438Mitochondrial Fusion · compound_name
MolClass ID: 42343
InChIKey: PPUNVJIAAIVHEZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)Br
Standard InChI: InChI=1S/C13H12BrNO3S/c1-18-13(17)11-10(6-7-19-11)15-12(16)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3,(H,15,16)
Stored Murcko scaffold: S1C=C(N[CH]c2ccccc2)CC1

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.

24816115#32372
24816439#40196
4244086#42258
4248663#43860
4247689#44381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.209 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.288; 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 · 24782438