Structure of molecule 49689

Molecule card · MolClass #49689

24787041

24787041: 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
24787041Mitochondrial Fusion · compound_name
MolClass ID
49689
InChIKey
POGJCPKDTDNXJG-UHFFFAOYSA-N
Canonical SMILES
C(CNC(N1CCN(CC1)c2nc(cs2)c3ccc(cc3)Cl)=S)CN4CCOCC4
Standard InChI
InChI=1S/C21H28ClN5OS2/c22-18-4-2-17(3-5-18)19-16-30-21(24-19)27-10-8-26(9-11-27)20(29)23-6-1-7-25-12-14-28-15-13-25/h2-5,16H,1,6-15H2,(H,23,29)
Stored Murcko scaffold
n1c(scc1-c2ccccc2)N3CCN([CH]NCCCN4CCOCC4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
104.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.066 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.008
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 · 24787041