Molecule card · MolClass #43208

17410227

17410227: 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: 17410227Mitochondrial Fusion · compound_name
MolClass ID: 43208
InChIKey: BUGCDBGETZKABP-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccc(c(F)c1)c2ccccc2)c3ccn(n3)S(=O)(=O)c4ccc(cc4)Br
Standard InChI: InChI=1S/C23H18BrFN2O3S/c1-16(30-19-9-12-21(22(25)15-19)17-5-3-2-4-6-17)23-13-14-27(26-23)31(28,29)20-10-7-18(24)8-11-20/h2-16H,1H3
Stored Murcko scaffold: n1c(ccn1Sc2ccccc2)COc3ccc(cc3)-c4ccccc4

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.

17410031#33244
17410434#43187
17410425#43203

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.649; 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 · 17410227