Molecule card · MolClass #50918

17414338

17414338: 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: 17414338Mitochondrial Fusion · compound_name
MolClass ID: 50918
InChIKey: KQMWGMYCERRTFP-FMIVXFBMSA-N
Canonical SMILES: CCOc3c(ccc(C=Cc1ccc2cccc(OC(C)=O)c2(n1))c3[N+](=O)[O-])OC(C)=O
Standard InChI: InChI=1S/C23H20N2O7/c1-4-30-23-20(32-15(3)27)13-10-17(22(23)25(28)29)9-12-18-11-8-16-6-5-7-19(21(16)24-18)31-14(2)26/h5-13H,4H2,1-3H3/b12-9+
Stored Murcko scaffold: n1c(C=Cc2ccccc2)ccc3ccccc13

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.

22404845#29726
17504453#30260
49667479#30703
24805277#49409
24793403#49538
17433039#50740
17415506#50849
17414939#50850
Cc1cc(C)c2ccc(C=Cc3ccccc3N)nc2c1O#151019

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.958; 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 · 17414338