Molecule card · MolClass #41726
24798494
24798494: 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
- 24798494Mitochondrial Fusion · compound_name
- MolClass ID
- 41726
- InChIKey
- GRLBSTQUFGJOOP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(nc3(CN2CCN(C1CCCC1)C(CCO)C2))c4cccs4
- Standard InChI
- InChI=1S/C20H29N3O2S/c1-15-18(21-20(25-15)19-7-4-12-26-19)14-22-9-10-23(16-5-2-3-6-16)17(13-22)8-11-24/h4,7,12,16-17,24H,2-3,5-6,8-11,13-14H2,1H3
- Stored Murcko scaffold
- n1c(occ1CN2CCN(CC2)C3CCCC3)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.766
- 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 · 24798494