Molecule card · MolClass #46628
848112
848112: 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
- 848112Mitochondrial Fusion · compound_name
- MolClass ID
- 46628
- InChIKey
- UDSOFZDXCNQLQP-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c4ccccc4(nc3(N1CCN(CC1)S(=O)(=O)Cc2ccccc2))
- Standard InChI
- InChI=1S/C21H26N4O2S/c1-2-12-25-20-11-7-6-10-19(20)22-21(25)23-13-15-24(16-14-23)28(26,27)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1N3CCN(SCc4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.905
- 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 · 848112