Molecule card · MolClass #40037

22402590

22402590: 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: 22402590Mitochondrial Fusion · compound_name
MolClass ID: 40037
InChIKey: AHOQBMMKXUYLMD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3c4ccc(cc4(C=C2C(=O)NC(=O)N=C23))[N+](=O)[O-]
Standard InChI: InChI=1S/C18H12N4O4/c1-10-2-4-12(5-3-10)21-15-7-6-13(22(25)26)8-11(15)9-14-16(21)19-18(24)20-17(14)23/h2-9H,1H3,(H,20,23,24)
Stored Murcko scaffold: N=1[CH]N[CH]C2=Cc3ccccc3N(c4ccccc4)C12

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.

2371-0019#24642
22401480#38383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.201; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22402590