Molecule card · MolClass #38272
4240568
4240568: 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
- 4240568Mitochondrial Fusion · compound_name
- MolClass ID
- 38272
- InChIKey
- KLJJTRQZGICVCW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc3C(=O)c1ccccc1n3(c2(C))
- Standard InChI
- InChI=1S/C15H13NO3/c1-3-19-15(18)11-8-13-14(17)10-6-4-5-7-12(10)16(13)9(11)2/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)cc3cccn32
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
- 3
- 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
- 48.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.747
- 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 · 4240568