Molecule card · MolClass #50805

17432135

17432135: 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: 17432135Mitochondrial Fusion · compound_name
MolClass ID: 50805
InChIKey: UGXRQMSCKYPCPC-UHFFFAOYSA-N
Canonical SMILES: O=C1CC(C(=O)N1c2ccc(c(c2)Cl)Cl)SC(=Nc3ccccc3)Nc4ccccc4
Standard InChI: InChI=1S/C23H17Cl2N3O2S/c24-18-12-11-17(13-19(18)25)28-21(29)14-20(22(28)30)31-23(26-15-7-3-1-4-8-15)27-16-9-5-2-6-10-16/h1-13,20H,14H2,(H,26,27)
Stored Murcko scaffold: N(c1ccccc1)=C(SC2[CH]N([CH]C2)c3ccccc3)Nc4ccccc4

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.

COc1cccc(c1)N1C(=O)CC(SC(Nc2ccccc2)=Nc2ccccc2)C1=O#152295

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.931; 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 · 17432135