Molecule card · MolClass #43377
4243005
4243005: 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
- 4243005Mitochondrial Fusion · compound_name
- MolClass ID
- 43377
- InChIKey
- CBVPZLASCIYOBR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSc1nc(O)c2CCCCc2(n1)
- Standard InChI
- InChI=1S/C10H12N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-5H2,(H,13,14)(H,11,12,15)
- Stored Murcko scaffold
- n1cnc2c(c1)CCCC2
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.
- 4255148#32333
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.917
- 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 · 4243005