Molecule card · MolClass #37399

24820981

24820981: 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: 24820981Mitochondrial Fusion · compound_name
MolClass ID: 37399
InChIKey: YUCJVWLNVSVTMS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n2ccc(n2)C3=NN(C=CC3(=O))c4ccccc4
Standard InChI: InChI=1S/C20H16N4O/c1-15-7-9-17(10-8-15)23-13-11-18(21-23)20-19(25)12-14-24(22-20)16-5-3-2-4-6-16/h2-14H,1H3
Stored Murcko scaffold: N1=C([CH]C=CN1c2ccccc2)c3nn(cc3)-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.

1909761#15864
17410684#30949
17402337#39656

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.131; 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 · 24820981