Molecule card · MolClass #50338

17516325

17516325: 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: 17516325Mitochondrial Fusion · compound_name
MolClass ID: 50338
InChIKey: BKWUKPOOWCNEMJ-UHFFFAOYSA-N
Canonical SMILES: Nc4ccccc4(Nc2cc(nn2(c1cccc(c1)Cl))c3ccccc3)
Standard InChI: InChI=1S/C21H17ClN4/c22-16-9-6-10-17(13-16)26-21(24-19-12-5-4-11-18(19)23)14-20(25-26)15-7-2-1-3-8-15/h1-14,24H,23H2
Stored Murcko scaffold: n1c(cc(Nc2ccccc2)n1-c3ccccc3)-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.

17516510#50303
17516314#50345

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.84 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.53; 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 · 17516325