Molecule card · MolClass #41633

22412172

22412172: 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: 22412172Mitochondrial Fusion · compound_name
MolClass ID: 41633
InChIKey: HYMRQKDFQORIBA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(Nc2ccccn2)C=3OC(CO)=CC(=O)C=3(O)
Standard InChI: InChI=1S/C19H18N2O5/c1-25-13-7-5-12(6-8-13)17(21-16-4-2-3-9-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)
Stored Murcko scaffold: n1ccccc1NC(C=2OC=C[CH]C2)c3ccccc3

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.

24779616#31144
7969820#40652
24786404#40662
4251602#43712

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.202; 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 · 22412172