Molecule card · MolClass #46859

4241216

4241216: 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: 4241216Mitochondrial Fusion · compound_name
MolClass ID: 46859
InChIKey: HUAFITKUNHRAHW-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(CN3C=Nc2c(nnn2(Cc1ccc(F)cc1))C3(=O))
Standard InChI: InChI=1S/C19H16FN5O/c1-13-4-2-3-5-15(13)11-24-12-21-18-17(19(24)26)22-23-25(18)10-14-6-8-16(20)9-7-14/h2-9,12H,10-11H2,1H3
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)Cc3ccccc3)Cc4ccccc4

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.

4251242#41618
4244981#41768
4244102#43472
4248935#44327
7969614#46809
4241537#48551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 63.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.322; 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 · 4241216