Molecule card · MolClass #44982
3711241
3711241: 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
- 3711241Mitochondrial Fusion · compound_name
- MolClass ID
- 44982
- InChIKey
- XOWVLVHJQIUMGC-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)n3c(C)cc(C(=O)CSc1nc(O)c2ccccc2(n1))c3(C)
- Standard InChI
- InChI=1S/C20H23N3O3S/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20-21-17-8-6-5-7-15(17)19(25)22-20/h5-9,13H,10-11H2,1-4H3,(H,21,22,25)
- Stored Murcko scaffold
- n1cc2ccccc2nc1SC[CH]c3cc[nH]c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.094
- 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 · 3711241