Molecule card · MolClass #35921
4246472
4246472: 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
- 4246472Mitochondrial Fusion · compound_name
- MolClass ID
- 35921
- InChIKey
- XGYZBBQVRSDCQM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN=C1C=C3CCCCC3(=CN1C2(=O))
- Standard InChI
- InChI=1S/C15H16N2O3/c1-2-20-15(19)12-8-16-13-7-10-5-3-4-6-11(10)9-17(13)14(12)18/h7-9H,2-6H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=C3C(=CC12)CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.023
- 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 · 4246472