Molecule card · MolClass #52106
4256048
4256048: 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
- 4256048Mitochondrial Fusion · compound_name
- MolClass ID
- 52106
- InChIKey
- PLWSNNREGTULMR-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(C(=O)n2nc(nc2(NCc1ccco1))c3ccccc3)
- Standard InChI
- InChI=1S/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
- Stored Murcko scaffold
- n1c(nn([CH]c2ccccc2)c1NCc3occc3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.372
- 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 · 4256048