Molecule card · MolClass #44486
24810853
24810853: 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
- 24810853Mitochondrial Fusion · compound_name
- MolClass ID
- 44486
- InChIKey
- XMYAAEJVBOJWNL-OBGWFSINSA-N
- Canonical SMILES
- COc3ccc2c(CC(C)CC2(=NNC(=O)c1ccco1))c3
- Standard InChI
- InChI=1S/C17H18N2O3/c1-11-8-12-10-13(21-2)5-6-14(12)15(9-11)18-19-17(20)16-4-3-7-22-16/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)/b18-15+
- Stored Murcko scaffold
- N(N[CH]c1occc1)=C2c3ccccc3CCC2
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
- 3
- 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
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.543
- 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 · 24810853