Molecule card · MolClass #41681

22402658

22402658: 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: 22402658Mitochondrial Fusion · compound_name
MolClass ID: 41681
InChIKey: QXURFQSYEYFVLP-UHFFFAOYSA-N
Canonical SMILES: O=C3c4ccccc4(NC(c1ccc(o1)c2cccc(c2)[N+](=O)[O-])N3(O))
Standard InChI: InChI=1S/C18H13N3O5/c22-18-13-6-1-2-7-14(13)19-17(20(18)23)16-9-8-15(26-16)11-4-3-5-12(10-11)21(24)25/h1-10,17,19,23H
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3oc(cc3)-c4ccccc4

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.

1932034#18116
17387437#41443
17387695#41530

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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 · 22402658