Molecule card · MolClass #45634

24782396

24782396: 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: 24782396Mitochondrial Fusion · compound_name
MolClass ID: 45634
InChIKey: WGADKKZHEGLBKM-UHFFFAOYSA-N
Canonical SMILES: Nc1nonc1C(=O)NCCNc2ncccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C10H11N7O4/c11-8-7(15-21-16-8)10(18)14-5-4-13-9-6(17(19)20)2-1-3-12-9/h1-3H,4-5H2,(H2,11,16)(H,12,13)(H,14,18)
Stored Murcko scaffold: n1onc(c1)[CH]NCCNc2ncccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.948; 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 · 24782396