Molecule card · MolClass #52184
4244048
4244048: 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
- 4244048Mitochondrial Fusion · compound_name
- MolClass ID
- 52184
- InChIKey
- QPHVUSKQHSURAX-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccc1c(CCc2c(noc12)C(=O)N3CCc4ccccc4(C3))c5
- Standard InChI
- InChI=1S/C22H20N2O3/c1-26-17-7-9-18-15(12-17)6-8-19-20(23-27-21(18)19)22(25)24-11-10-14-4-2-3-5-16(14)13-24/h2-5,7,9,12H,6,8,10-11,13H2,1H3
- Stored Murcko scaffold
- n1oc2-c3ccccc3CCc2c1[CH]N4Cc5ccccc5CC4
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
- 2
- 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
- 55.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.823
- 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 · 4244048