Molecule card · MolClass #43128

24828497

24828497: 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: 24828497Mitochondrial Fusion · compound_name
MolClass ID: 43128
InChIKey: UYMBCRAHVHFJCL-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C2=C(N)N(CCC)C(=O)NC2(=O)
Standard InChI: InChI=1S/C18H22ClN5O5/c1-3-5-9-22(14-15(20)23(8-4-2)18(27)21-16(14)25)17(26)11-6-7-12(19)13(10-11)24(28)29/h6-7,10H,3-5,8-9,20H2,1-2H3,(H,21,25,27)
Stored Murcko scaffold: [N]1[CH]N[CH]C([N][CH]c2ccccc2)=C1

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.

24837634#39985
24827738#43533

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.025; 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 · 24828497