Molecule card · MolClass #40787

24790895

24790895: 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: 24790895Mitochondrial Fusion · compound_name
MolClass ID: 40787
InChIKey: ABBZXOAEGKYVEX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(OC(=O)C(C)(C)C)c(c(O)n1)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H14N2O5/c1-6-5-7(18-10(15)11(2,3)4)8(13(16)17)9(14)12-6/h5H,1-4H3,(H,12,14)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24790895