Molecule card · MolClass #49022
24830580
24830580: 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
- 24830580Mitochondrial Fusion · compound_name
- MolClass ID
- 49022
- InChIKey
- ADBTYBLDBHWAAR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C(C(C)=O)Sc3ncnc2c3(c1CCCCc1s2)
- Standard InChI
- InChI=1S/C15H16N2O2S2/c1-8(18)13(9(2)19)21-15-12-10-5-3-4-6-11(10)20-14(12)16-7-17-15/h7,13H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCCC3
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.
- 1915669#12784
- 2063547#14711
- 1583395#14829
- 1943579#15472
- 24824287#26592
- 14730375#33721
- 26661049#33815
- CCOC(=O)CC(=O)CSc1ncnc2sc3CCCCc3c12#151053
- OCCNC(=O)CSC1=Nc2sc3CCCCc3c2C(=O)N1CC=C#151182
- CC1CCc2sc3N=C(SCC=C)N(CC=C)C(=O)c3c2C1#151236
- CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(N)=O#152479
- C=CCNC(=S)NNc1ncnc2sc3CCCCc3c12#152509
- CN(C)C=NN1C(C)=Nc2sc3CCCCc3c2C1=O#153341
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
- 113.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.418
- 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 · 24830580