Molecule card · MolClass #42094
24781773
24781773: 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
- 24781773Mitochondrial Fusion · compound_name
- MolClass ID
- 42094
- InChIKey
- BUVLNRFOYVPOHH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCC(=O)N2(OCCOc1ccccc1)
- Standard InChI
- InChI=1S/C12H13NO4/c14-11-6-7-12(15)13(11)17-9-8-16-10-4-2-1-3-5-10/h1-5H,6-9H2
- Stored Murcko scaffold
- O(c1ccccc1)CCON2[CH]CC[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.808
- 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 · 24781773