Molecule card · MolClass #36785

4246315

4246315: 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: 4246315Mitochondrial Fusion · compound_name
MolClass ID: 36785
InChIKey: CVCZMJLTDUIGIY-LHHJGKSTSA-N
Canonical SMILES: Nc2nnnn2(N=Cc1ccccc1C(F)(F)F)
Standard InChI: InChI=1S/C9H7F3N6/c10-9(11,12)7-4-2-1-3-6(7)5-14-18-8(13)15-16-17-18/h1-5H,(H2,13,15,17)/b14-5+
Stored Murcko scaffold: n1ncn(n1)N=Cc2ccccc2

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.

1913409#11385
1913411#11389
1913404#15880
49672882#26059
47201001#26588
4240957#36754
4241171#38435
17409112#38831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.188 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 4246315