Molecule card · MolClass #52278
3711983
3711983: 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
- 3711983Mitochondrial Fusion · compound_name
- MolClass ID
- 52278
- InChIKey
- PLLUDWKUWZMKSY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccccc3(NC(=O)CNc1cc(ccc1N2CCOCC2)Cl)
- Standard InChI
- InChI=1S/C20H22ClN3O4/c1-27-20(26)15-4-2-3-5-16(15)23-19(25)13-22-17-12-14(21)6-7-18(17)24-8-10-28-11-9-24/h2-7,12,22H,8-11,13H2,1H3,(H,23,25)
- Stored Murcko scaffold
- O1CCN(c2ccccc2NC[CH]Nc3ccccc3)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.86 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.322
- 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 · 3711983