Molecule card · MolClass #50588

17508023

17508023: 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: 17508023Mitochondrial Fusion · compound_name
MolClass ID: 50588
InChIKey: XATDMGFEKQWBEG-UHFFFAOYSA-N
Canonical SMILES: CCCCC(=O)NC(c1ccc(cc1)[N+](=O)[O-])c3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C22H22N2O4/c1-2-3-8-20(26)23-22(16-9-12-17(13-10-16)24(27)28)21-18-7-5-4-6-15(18)11-14-19(21)25/h4-7,9-14,22,25H,2-3,8H2,1H3,(H,23,26)
Stored Murcko scaffold: c1ccc(cc1)Cc2cccc3ccccc32

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.

1026284#12747
NC(=O)NC(c1ccccc1)c1cccc2ccccc21#152301

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.567; 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 · 17508023