Molecule card · MolClass #43656

14743498

14743498: 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: 14743498Mitochondrial Fusion · compound_name
MolClass ID: 43656
InChIKey: DOUNZACGOPZDNA-UHFFFAOYSA-N
Canonical SMILES: C=CCn2c(nc1nc3ccccc3(nc12))c4ccc(cc4)OC
Standard InChI: InChI=1S/C19H16N4O/c1-3-12-23-18(13-8-10-14(24-2)11-9-13)22-17-19(23)21-16-7-5-4-6-15(16)20-17/h3-11H,1,12H2,2H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-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.

862933#41343
14743499#43605
863005#46981
17401509#48046

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.5; 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 · 14743498