Molecule card · MolClass #52525
843472
843472: 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
- 843472Mitochondrial Fusion · compound_name
- MolClass ID
- 52525
- InChIKey
- NJEJDNRNKBBJNL-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc(CN(C1CCCC1)C(=O)c2cccs2)nc5c3c4CCCCc4s5
- Standard InChI
- InChI=1S/C21H23N3O2S2/c25-19-18-14-8-3-4-9-15(14)28-20(18)23-17(22-19)12-24(13-6-1-2-7-13)21(26)16-10-5-11-27-16/h5,10-11,13H,1-4,6-9,12H2,(H,22,23,25)
- Stored Murcko scaffold
- n1cc2c(nc1CN([CH]c3sccc3)C4CCCC4)sc5c2CCCC5
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
- 122.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.187
- 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 · 843472