Molecule card · MolClass #50497
17511816
17511816: 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
- 17511816Mitochondrial Fusion · compound_name
- MolClass ID
- 50497
- InChIKey
- ZSQFBMLZLBWWLR-JBASAIQMSA-N
- Canonical SMILES
- COC(=O)CCCCC(=NNc2nc1ccccc1c3ccccc23)C=4C(=O)CC(C)(C)CC=4(O)
- Standard InChI
- InChI=1S/C28H31N3O4/c1-28(2)16-23(32)26(24(33)17-28)22(14-8-9-15-25(34)35-3)30-31-27-20-12-5-4-10-18(20)19-11-6-7-13-21(19)29-27/h4-7,10-13,32H,8-9,14-17H2,1-3H3,(H,29,31)/b30-22+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)Nc2nc3ccccc3c4ccccc24
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.217
- 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 · 17511816