Molecule card · MolClass #41829
4260492
4260492: 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
- 4260492Mitochondrial Fusion · compound_name
- MolClass ID
- 41829
- InChIKey
- OLNQFOYMYUKHET-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc(OCc1ccco1)c4c(n2)c3cc5COC(C)(C)Cc5(nc3s4)
- Standard InChI
- InChI=1S/C21H21N3O3S/c1-4-16-23-17-14-8-12-10-27-21(2,3)9-15(12)22-20(14)28-18(17)19(24-16)26-11-13-6-5-7-25-13/h5-8H,4,9-11H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)c1OCc5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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 · 4260492