Molecule card · MolClass #41081

17508354

17508354: 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: 17508354Mitochondrial Fusion · compound_name
MolClass ID: 41081
InChIKey: FVISPXSECSDPKC-UHFFFAOYSA-N
Canonical SMILES: Cc2c(c(nn2(CC(=O)NCc1ccco1))[N+](=O)[O-])Br
Standard InChI: InChI=1S/C11H11BrN4O4/c1-7-10(12)11(16(18)19)14-15(7)6-9(17)13-5-8-3-2-4-20-8/h2-4H,5-6H2,1H3,(H,13,17)
Stored Murcko scaffold: n1cccn1C[CH]NCc2occc2

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.

24781464#37247
17412037#37511
24793966#38666
17507154#39948
17408760#41082
22413236#45868
24802639#47826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.133 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.382; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17508354