Molecule card · MolClass #52241
3716151
3716151: 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
- 3716151Mitochondrial Fusion · compound_name
- MolClass ID
- 52241
- InChIKey
- ZUTAISMUPDIEPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2cn(nc2(c1ccccc1))c3ccccc3)N4CCN(CC4)C(=O)c5ccco5
- Standard InChI
- InChI=1S/C27H24N4O5/c32-24(29-13-15-30(16-14-29)26(33)23-12-7-17-35-23)19-36-27(34)22-18-31(21-10-5-2-6-11-21)28-25(22)20-8-3-1-4-9-20/h1-12,17-18H,13-16,19H2
- Stored Murcko scaffold
- n1c(-c2ccccc2)c([CH]OC[CH]N3CCN([CH]c4occc4)CC3)cn1-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.038
- 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 · 3716151