Molecule card · MolClass #40527

22404124

22404124: 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: 22404124Mitochondrial Fusion · compound_name
MolClass ID: 40527
InChIKey: IRIIAMSTIUZHDH-YSURURNPSA-N
Canonical SMILES: COc6ccc(c5ccc(C=NN3C(=O)C4C1C=CC(C2CC12)C4(C3(=O)))o5)c(c6)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H19N3O6/c1-31-11-2-4-15(18(8-11)26(29)30)19-7-3-12(32-19)10-24-25-22(27)20-13-5-6-14(17-9-16(13)17)21(20)23(25)28/h2-8,10,13-14,16-17,20-21H,9H2,1H3/b24-10+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N3[CH]C4C([CH]3)C5C=CC4C6CC56

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.

14732467#39826
14734030#39827

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.594; 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 · 22404124