Molecule card · MolClass #36523

22412635

22412635: 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: 22412635Mitochondrial Fusion · compound_name
MolClass ID: 36523
InChIKey: OMPDVCAPPCFTTH-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(O)(N(N=1)C(=O)Cn2nc(c(c2(C))Br)[N+](=O)[O-])C(F)(F)F
Standard InChI: InChI=1S/C11H11BrF3N5O4/c1-5-3-10(22,11(13,14)15)19(16-5)7(21)4-18-6(2)8(12)9(17-18)20(23)24/h22H,3-4H2,1-2H3
Stored Murcko scaffold: n1cccn1C[CH]N2N=CCC2

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.

14719265#25973
22414181#35879
14727528#37847
14728186#39243
22412536#39735
22414197#42593

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.135 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.836; 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 · 22412635