Structure of molecule 49847

Molecule card · MolClass #49847

22417007

22417007: 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
22417007Mitochondrial Fusion · compound_name
MolClass ID
49847
InChIKey
VXWVOGVDWGIQCK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C3CC(=NN3(C(=O)c2ccc(o2)Br))c4cccs4
Standard InChI
InChI=1S/C19H15BrN2O3S/c1-24-13-6-4-12(5-7-13)15-11-14(17-3-2-10-26-17)21-22(15)19(23)16-8-9-18(20)25-16/h2-10,15H,11H2,1H3
Stored Murcko scaffold
N1=C(c2sccc2)CC(c3ccccc3)N1[CH]c4occc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
83.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.304 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.987
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 · 22417007