Molecule card · MolClass #52391
859077
859077: 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
- 859077Mitochondrial Fusion · compound_name
- MolClass ID
- 52391
- InChIKey
- XPKGPGSOCOZATR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N1CCN(CC1)c2ccccn2)N5c3ccccc3Sc4ccccc45
- Standard InChI
- InChI=1S/C22H20N4OS/c27-22(25-15-13-24(14-16-25)21-11-5-6-12-23-21)26-17-7-1-3-9-19(17)28-20-10-4-2-8-18(20)26/h1-12H,13-16H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]N3c4ccccc4Sc5ccccc53)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.346
- 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 · 859077