Molecule card · MolClass #42746
22412248
22412248: 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
- 22412248Mitochondrial Fusion · compound_name
- MolClass ID
- 42746
- InChIKey
- UMYTWNNDLRIQMO-UHFFFAOYSA-N
- Canonical SMILES
- CCc4c(C)scc4(C(=O)NN2C(=O)C3C1CCC(O1)C3(C2(=O)))
- Standard InChI
- InChI=1S/C16H18N2O4S/c1-3-8-7(2)23-6-9(8)14(19)17-18-15(20)12-10-4-5-11(22-10)13(12)16(18)21/h6,10-13H,3-5H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- O1C2CCC1C3[CH]N([CH]C23)N[CH]c4cscc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.148
- 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 · 22412248