Molecule card · MolClass #40503

14734146

14734146: 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: 14734146Mitochondrial Fusion · compound_name
MolClass ID: 40503
InChIKey: XWEIYTPGPYQXED-UDWIEESQSA-N
Canonical SMILES: c1ccn4c(c1)nc(c2ccco2)c4(N=Cc3ccc(cc3)Cl)
Standard InChI: InChI=1S/C18H12ClN3O/c19-14-8-6-13(7-9-14)12-20-18-17(15-4-3-11-23-15)21-16-5-1-2-10-22(16)18/h1-12H/b20-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3ccccn32)-c4occc4

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.

1915857#12827
7976091#33769
852707#42664
14723557#43280

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: 42.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.761 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.008; 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 · 14734146