Molecule card · MolClass #38868
850272
850272: 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
- 850272Mitochondrial Fusion · compound_name
- MolClass ID
- 38868
- InChIKey
- MVYAHKHKRGDCQD-LUAWRHEFSA-N
- Canonical SMILES
- CCN2C(C)=C(C)SC2(=C1C(=O)N(CC)C(=S)S1)
- Standard InChI
- InChI=1S/C12H16N2OS3/c1-5-13-7(3)8(4)17-11(13)9-10(15)14(6-2)12(16)18-9/h5-6H2,1-4H3/b11-9-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=C2SC=CN2
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.
- 24807138#29296
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.221
- 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 · 850272