Molecule card · MolClass #37171

17514182

17514182: 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: 17514182Mitochondrial Fusion · compound_name
MolClass ID: 37171
InChIKey: IQNKPIJKSKBHMF-UHFFFAOYSA-N
Canonical SMILES: C1Cc3n(C1)c(c[n+]3(Cc2ccc(c(c2)Cl)Cl))c4ccc(cc4)Cl
Standard InChI: InChI=1S/C19H16Cl3N2/c20-15-6-4-14(5-7-15)18-12-23(19-2-1-9-24(18)19)11-13-3-8-16(21)17(22)10-13/h3-8,10,12H,1-2,9,11H2/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+](c3n2CCC3)Cc4ccccc4

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.

17513200#34977
17513697#36894
17514221#36902

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.621; 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 · 17514182