Molecule card · MolClass #51779
14728742
14728742: 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
- 14728742Mitochondrial Fusion · compound_name
- MolClass ID
- 51779
- InChIKey
- ROBBPFZCPIKYOB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCN(CCN1C(COCc2ccccc2)Cc3ccccc3)C(=O)c4cc(cc(c4)Cl)Cl
- Standard InChI
- InChI=1S/C28H28Cl2N2O3/c29-24-16-23(17-25(30)18-24)28(34)31-12-11-27(33)32(14-13-31)26(15-21-7-3-1-4-8-21)20-35-19-22-9-5-2-6-10-22/h1-10,16-18,26H,11-15,19-20H2
- Stored Murcko scaffold
- O(Cc1ccccc1)CC(N2[CH]CCN([CH]c3ccccc3)CC2)Cc4ccccc4
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.
- 14728669#35326
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.5
- 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 · 14728742