Molecule card · MolClass #40282
856494
856494: 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
- 856494Mitochondrial Fusion · compound_name
- MolClass ID
- 40282
- InChIKey
- YOBFUPULNWITEV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c2cc3COC(C)(C)Cc3(nc2(NC1=S))
- Standard InChI
- InChI=1S/C15H17N3O2S/c1-4-5-18-13(19)10-6-9-8-20-15(2,3)7-11(9)16-12(10)17-14(18)21/h4,6H,1,5,7-8H2,2-3H3,(H,16,17,21)
- Stored Murcko scaffold
- [N]1[CH]Nc2nc3c(cc2[CH]1)COCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.126
- 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 · 856494