Structure of molecule 47094

Molecule card · MolClass #47094

24793498

24793498: 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
24793498Mitochondrial Fusion · compound_name
MolClass ID
47094
InChIKey
QXWQUHBXWVNFMX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)n2cc(c1ccccc12)C3OC(=O)C(C)(C)C(=O)C3(C)(C)
Standard InChI
InChI=1S/C19H21NO4/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15-18(2,3)16(22)19(4,5)17(23)24-15/h6-10,15H,1-5H3
Stored Murcko scaffold
[N]1C=C(c2ccccc12)C3O[CH]C[CH]C3

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.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
65.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.037
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 · 24793498