Molecule card · MolClass #48828

24817523

24817523: 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: 24817523Mitochondrial Fusion · compound_name
MolClass ID: 48828
InChIKey: PZMDBJZEQMVYOC-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)c1ccc(c(c1)[N+](=O)[O-])n2cccn2)
Standard InChI: InChI=1S/C17H14N4O4/c1-25-16-6-3-2-5-13(16)19-17(22)12-7-8-14(15(11-12)21(23)24)20-10-4-9-18-20/h2-11H,1H3,(H,19,22)
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)[CH]Nc3ccccc3

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.

24818599#47051
17410324#47181
17410055#47262
17410339#48671

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.941; 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 · 24817523