Molecule card · MolClass #45530

14729292

14729292: 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: 14729292Mitochondrial Fusion · compound_name
MolClass ID: 45530
InChIKey: YTURUSGWFMBDPX-UHFFFAOYSA-N
Canonical SMILES: COc2ccnc(NC=NOCc1ccc(F)cc1Cl)c2(C#N)
Standard InChI: InChI=1S/C15H12ClFN4O2/c1-22-14-4-5-19-15(12(14)7-18)20-9-21-23-8-10-2-3-11(17)6-13(10)16/h2-6,9H,8H2,1H3,(H,19,20,21)
Stored Murcko scaffold: N(OCc1ccccc1)=CNc2ncccc2

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.

1909458#15482
24817793#30252

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.747; 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 · 14729292