Molecule card · MolClass #48825

24813349

24813349: 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: 24813349Mitochondrial Fusion · compound_name
MolClass ID: 48825
InChIKey: OFLVUPBFIQKJIE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2ccc4C(=O)N(c1ccccc1)C(=O)c3cccc2c34
Standard InChI: InChI=1S/C20H14N2O3/c1-12(23)21-17-11-10-16-18-14(17)8-5-9-15(18)19(24)22(20(16)25)13-6-3-2-4-7-13/h2-11H,1H3,(H,21,23)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]c3cccc4cccc([CH]2)c43

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.

1496366#12483
1668752#12484
1698742#12485
0099-0184#24590
22400717#41575
24787968#47187
24783897#48649

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: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.22; 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 · 24813349