Molecule card · MolClass #49451
24800807
24800807: 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
- 24800807Mitochondrial Fusion · compound_name
- MolClass ID
- 49451
- InChIKey
- PBTWRPMLSWRJOV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)N2CCN(CC2)Cc3nc(oc3(C))c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C21H23ClN4O/c1-15-5-3-8-20(23-15)26-11-9-25(10-12-26)14-19-16(2)27-21(24-19)17-6-4-7-18(22)13-17/h3-8,13H,9-12,14H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(Cc3nc(oc3)-c4ccccc4)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.46
- 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 · 24800807