Molecule card · MolClass #46451
4264423
4264423: 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
- 4264423Mitochondrial Fusion · compound_name
- MolClass ID
- 46451
- InChIKey
- WVJYDTDWGIPKIU-UHFFFAOYSA-N
- Canonical SMILES
- OC1CNCc2cc3OCCOc3(cc12)
- Standard InChI
- InChI=1S/C11H13NO3/c13-9-6-12-5-7-3-10-11(4-8(7)9)15-2-1-14-10/h3-4,9,12-13H,1-2,5-6H2
- Stored Murcko scaffold
- O1c2cc3c(cc2OCC1)CCNC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.397
- 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 · 4264423