Molecule card · MolClass #46167
4251445
4251445: 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
- 4251445Mitochondrial Fusion · compound_name
- MolClass ID
- 46167
- InChIKey
- YPIWHELEPHBQIM-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(N)=C(C(=O)N1CCOCC1)SC2=S
- Standard InChI
- InChI=1S/C10H15N3O2S2/c1-2-13-8(11)7(17-10(13)16)9(14)12-3-5-15-6-4-12/h2-6,11H2,1H3
- Stored Murcko scaffold
- n1csc(c1)[CH]N2CCOCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.692
- 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 · 4251445