Molecule card · MolClass #46168
17433261
17433261: 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
- 17433261Mitochondrial Fusion · compound_name
- MolClass ID
- 46168
- InChIKey
- AOFSIGOSSMIWHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)N2C(C)=CC(=O)C=C2(C)
- Standard InChI
- InChI=1S/C15H17NO/c1-10-5-6-15(11(2)7-10)16-12(3)8-14(17)9-13(16)4/h5-9H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]C=C2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 17433261