Molecule card · MolClass #45801

17409663

17409663: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17409663Mitochondrial Fusion · compound_name
MolClass ID: 45801
InChIKey: DBUPLZIIISLAQG-UHFFFAOYSA-N
Canonical SMILES: C=CCn2c3cc(c(cc3(nc2(c1cccnc1Cl)))Cl)Cl
Standard InChI: InChI=1S/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2
Stored Murcko scaffold: n1cccc(c1)-c2nc3ccccc3[nH]2

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.

1908975#17703
49666472#28846
17409394#29410
24804152#30078
24818130#40171
17409856#40948
24804152#41398
14726606#42296
24817890#42398
17409660#44374
24820292#47747
24809362#48776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.892; 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 · 17409663