Molecule card · MolClass #50501
17511579
17511579: 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
- 17511579Mitochondrial Fusion · compound_name
- MolClass ID
- 50501
- InChIKey
- ZDOATINBKFYDSR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)OC4CCC3CC4(CCC3(OC(=O)Nc2ccccc2))
- Standard InChI
- InChI=1S/C23H26N2O4/c26-22(24-18-7-3-1-4-8-18)28-20-13-11-17-15-16(20)12-14-21(17)29-23(27)25-19-9-5-2-6-10-19/h1-10,16-17,20-21H,11-15H2,(H,24,26)(H,25,27)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)C2CCC3CC2CCC3O[CH]Nc4ccccc4
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
- 6
- 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
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.592
- 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 · 17511579