Molecule card · MolClass #50342
17515708
17515708: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17515708Mitochondrial Fusion · compound_name
- MolClass ID
- 50342
- InChIKey
- LTRWOPHBDJBIBD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)c2ccccc2)c4cc(nc3ccccc34)c5cccs5
- Standard InChI
- InChI=1S/C22H14N4O2S/c27-20(24-22-26-25-21(28-22)14-7-2-1-3-8-14)16-13-18(19-11-6-12-29-19)23-17-10-5-4-9-15(16)17/h1-13H,(H,24,26,27)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2cc(nc3ccccc32)-c4sccc4)-c5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.549
- 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 · 17515708