Molecule card · MolClass #43498

14731875

14731875: 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: 14731875Mitochondrial Fusion · compound_name
MolClass ID: 43498
InChIKey: NNIAGAWEDMNQRC-UHFFFAOYSA-N
Canonical SMILES: O=C(NC2C(=O)NNC2(c1ccccc1))c3ccc(F)cc3
Standard InChI: InChI=1S/C16H14FN3O2/c17-12-8-6-11(7-9-12)15(21)18-14-13(19-20-16(14)22)10-4-2-1-3-5-10/h1-9,13-14,19H,(H,18,21)(H,20,22)
Stored Murcko scaffold: c1ccc(cc1)[CH]NC2[CH]NNC2c3ccccc3

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.

14745470#42495
17385988#43524
24786429#45446

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.529; 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 · 14731875