Molecule card · MolClass #48448

14739841

14739841: 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: 14739841Mitochondrial Fusion · compound_name
MolClass ID: 48448
InChIKey: CTEGWISSCJWAIJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)On2c3cc(ccc3(nc2(c1cccc(c1)Cl)))[N+](=O)[O-]
Standard InChI: InChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)7-8-15(16)20-17(21)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1-c3ccccc3

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.

124340-47-2#6961
802802#10684
652960#11007
1909884#16703
565#19075
569#19079
575#19085
763#19272
769#19278
771#19280
775#19284
780#19289
808#19315
810#19317
819#19326
820#19327
2636#21066
3350#21756
3379#21782
4001#22365

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.954; 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 · 14739841