Molecule card · MolClass #41198

22415918

22415918: 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: 22415918Mitochondrial Fusion · compound_name
MolClass ID: 41198
InChIKey: FJORANAZWVMHEH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cn2cncc2(c1ccc(cc1)[N+](=O)[O-])
Standard InChI: InChI=1S/C13H13N3O4/c1-2-20-13(17)8-15-9-14-7-12(15)10-3-5-11(6-4-10)16(18)19/h3-7,9H,2,8H2,1H3
Stored Murcko scaffold: n1c[nH]c(c1)-c2ccccc2

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.

111380-09-7#7030
14953-62-9#8252
24816926#32696
14727316#36465
848779#39109
853363#39216
24818336#39557
14744892#40325
3712852#40564
24817678#40801
14727225#41649
24827473#42452
853640#44572
22405129#45897
850894#46544
24804648#46562
24831993#47052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.237; 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 · 22415918