Molecule card · MolClass #52064
4260438
4260438: 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
- 4260438Mitochondrial Fusion · compound_name
- MolClass ID
- 52064
- InChIKey
- DUUTUDLCZYXEMW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)N3C(C)Cc2ccccc23
- Standard InChI
- InChI=1S/C18H20N2O3/c1-12-10-13-6-4-5-7-15(13)20(12)18(21)19-14-8-9-16(22-2)17(11-14)23-3/h4-9,11-12H,10H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2c3ccccc3CC2
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.
- 2955479#10291
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.492
- 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 · 4260438