Molecule card · MolClass #49648

24789407

24789407: 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: 24789407Mitochondrial Fusion · compound_name
MolClass ID: 49648
InChIKey: ZMZXQLHYLYSPCB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N2N=C(OC2(c1cccc(c1)Br))c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H12BrN3O4/c1-10(21)19-16(12-5-2-6-13(17)8-12)24-15(18-19)11-4-3-7-14(9-11)20(22)23/h2-9,16H,1H3
Stored Murcko scaffold: N=1[N]C(OC1c2ccccc2)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.

24801384#49457
14741496#51467
14741767#51476
[O-][N+](=O)c1ccc(C)cc1C1OC(N(N=1)C(C)=O)c1cc(OC)c(OC)c(OC)c1#154176

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.188 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.841; 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 · 24789407