Molecule card · MolClass #42039

24818550

24818550: 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: 24818550Mitochondrial Fusion · compound_name
MolClass ID: 42039
InChIKey: PVJANZWQINAFQX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCCNc1ncccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C10H13N3O4/c1-17-9(14)5-3-7-12-10-8(13(15)16)4-2-6-11-10/h2,4,6H,3,5,7H2,1H3,(H,11,12)
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.113; 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 · 24818550