Structure of molecule 44856

Molecule card · MolClass #44856

17505690

17505690: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17505690Mitochondrial Fusion · compound_name
MolClass ID
44856
InChIKey
GMZGEPSRCCKLFB-UHFFFAOYSA-N
Canonical SMILES
CCOc3ccc4nc(COC(=O)c1cccs1)c(C(=O)c2ccccc2)[n+]([O-])c4(c3)
Standard InChI
InChI=1S/C23H18N2O5S/c1-2-29-16-10-11-17-19(13-16)25(28)21(22(26)15-7-4-3-5-8-15)18(24-17)14-30-23(27)20-9-6-12-31-20/h3-13H,2,14H2,1H3
Stored Murcko scaffold
n1c2ccccc2[nH+]c([CH]c3ccccc3)c1CO[CH]c4sccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
120.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.734
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 · 17505690