Molecule card · MolClass #44790
865502
865502: 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
- 865502Mitochondrial Fusion · compound_name
- MolClass ID
- 44790
- InChIKey
- YPZSHIURJOTAPW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N2CCN(CCO)CC2)c4nn5c(C)nnc5(c3ccccc34)
- Standard InChI
- InChI=1S/C23H26N6O3S/c1-16-7-8-18(15-21(16)33(31,32)28-11-9-27(10-12-28)13-14-30)22-19-5-3-4-6-20(19)23-25-24-17(2)29(23)26-22/h3-8,15,30H,9-14H2,1-2H3
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2c1)-c4cccc(SN5CCNCC5)c4
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
- 8
- 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
- 112.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.724
- 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 · 865502