Molecule card · MolClass #45644

24785589

24785589: 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: 24785589Mitochondrial Fusion · compound_name
MolClass ID: 45644
InChIKey: JMJJVRWXOLWQEO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2nc3cc(cc(c3(cc2(c1)))[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C14H9N3O4/c1-8-2-3-12-9(4-8)5-11-13(15-12)6-10(16(18)19)7-14(11)17(20)21/h2-7H,1H3
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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: 1; 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: 99.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.701; 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 · 24785589