Structure of molecule 49961

Molecule card · MolClass #49961

22410282

22410282: 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
22410282Mitochondrial Fusion · compound_name
MolClass ID
49961
InChIKey
FPVBOIBRAJSZDR-LKUDQCMESA-N
Canonical SMILES
Cc4cc(c(OCc1ccc(cc1)C(=O)NN=C3CC2CC=CC23)c(c4)Br)Br
Standard InChI
InChI=1S/C22H20Br2N2O2/c1-13-9-18(23)21(19(24)10-13)28-12-14-5-7-15(8-6-14)22(27)26-25-20-11-16-3-2-4-17(16)20/h2,4-10,16-17H,3,11-12H2,1H3,(H,26,27)/b25-20+
Stored Murcko scaffold
N(N[CH]c1ccc(cc1)COc2ccccc2)=C3CC4CC=CC34

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.

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
50.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
504.214 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.551
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 · 22410282