Molecule card · MolClass #50790

17432506

17432506: 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: 17432506Mitochondrial Fusion · compound_name
MolClass ID: 50790
InChIKey: GKOVHCFOVLXKFL-XYGWBWBKSA-N
Canonical SMILES: CN(N=Cc1ccc(O)c(O)c1)c2nc(cc(n2)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C24H20N4O2/c1-28(25-16-17-12-13-22(29)23(30)14-17)24-26-20(18-8-4-2-5-9-18)15-21(27-24)19-10-6-3-7-11-19/h2-16,29-30H,1H3/b25-16-
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(cc(n2)-c3ccccc3)-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.

1921442#13559
17432610#50806

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.588; 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 · 17432506