Molecule card · MolClass #38598
24809206
24809206: 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
- 24809206Mitochondrial Fusion · compound_name
- MolClass ID
- 38598
- InChIKey
- XPUAIYQLZQFQRL-UHFFFAOYSA-N
- Canonical SMILES
- CC1C(C#N)=C(N)OC=2CC(CC(=O)C1=2)c3ccccc3
- Standard InChI
- InChI=1S/C17H16N2O2/c1-10-13(9-18)17(19)21-15-8-12(7-14(20)16(10)15)11-5-3-2-4-6-11/h2-6,10,12H,7-8,19H2,1H3
- Stored Murcko scaffold
- O1C=CCC=2[CH]CC(c3ccccc3)CC12
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.
- 24782148#39736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.558
- 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 · 24809206