Molecule card · MolClass #45933

14743777

14743777: 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: 14743777Mitochondrial Fusion · compound_name
MolClass ID: 45933
InChIKey: QYCDXYOCOYXDDQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN1N=C(OC1(=O))c2ccc(F)cc2
Standard InChI: InChI=1S/C12H11FN2O4/c1-2-18-10(16)7-15-12(17)19-11(14-15)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
Stored Murcko scaffold: n1nc(oc1)-c2ccccc2

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.

1731558#10492
648545#11081
1970325#16605
1984155#17564
1942403#18302
3712512#31537
7974006#31675
22404888#34916
22405028#43862

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.498; 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 · 14743777