Molecule card · MolClass #38153

24810875

24810875: 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: 24810875Mitochondrial Fusion · compound_name
MolClass ID: 38153
InChIKey: HJSADCRJJJNTCE-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c(n2(CC(=O)c1cccc(c1)[N+](=O)[O-]))Br)[N+](=O)[O-]
Standard InChI: InChI=1S/C12H9BrN4O5/c1-7-14-12(17(21)22)11(13)15(7)6-10(18)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3
Stored Murcko scaffold: n1ccn(c1)C[CH]c2ccccc2

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.

24822335#36456
RH 02128#80626

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.128 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.938; 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 · 24810875