Molecule card · MolClass #52462
851610
851610: 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
- 851610Mitochondrial Fusion · compound_name
- MolClass ID
- 52462
- InChIKey
- QLPCICJMQRAXDA-UHFFFAOYSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)C(c2cccs2)c4nnnn4(C3CCCCC3)
- Standard InChI
- InChI=1S/C21H27N5S/c1-2-25(16-17-10-5-3-6-11-17)20(19-14-9-15-27-19)21-22-23-24-26(21)18-12-7-4-8-13-18/h3,5-6,9-11,14-15,18,20H,2,4,7-8,12-13,16H2,1H3
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCCC2)C(NCc3ccccc3)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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.569
- 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 · 851610