Molecule card · MolClass #35544
856895
856895: 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
- 856895Mitochondrial Fusion · compound_name
- MolClass ID
- 35544
- InChIKey
- ACCYRWOKRVEHAL-UHFFFAOYSA-N
- Canonical SMILES
- CC2CN(O)C3CCc1nonc1C23(O)
- Standard InChI
- InChI=1S/C9H13N3O3/c1-5-4-12(14)7-3-2-6-8(9(5,7)13)11-15-10-6/h5,7,13-14H,2-4H2,1H3
- Stored Murcko scaffold
- n1onc2c1CCC3NCCC23
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.
- 849395#25491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 82.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.556
- 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 · 856895