Molecule card · MolClass #40641
24794078
24794078: 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
- 24794078Mitochondrial Fusion · compound_name
- MolClass ID
- 40641
- InChIKey
- JBCHBLJEPNNTPM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc3ncnc2c1cc4COC(C)(C)Cc4(nc1sc23)
- Standard InChI
- InChI=1S/C17H17N3O3S2/c1-17(2)5-11-9(6-23-17)4-10-13-14(25-15(10)20-11)16(19-8-18-13)24-7-12(21)22-3/h4,8H,5-7H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)c1
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.
- 1986017#14770
- 24808555#29489
- 22403856#38194
- 859036#44426
- CCN(CC)c1ncnc2c1sc1nc3CC(C)(C)OCc3cc12#151283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 127.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.557
- 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 · 24794078