Molecule card · MolClass #51336
16953026
16953026: 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
- 16953026Mitochondrial Fusion · compound_name
- MolClass ID
- 51336
- InChIKey
- HCHZUMBCIPCFFF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)COC(=O)c3c4ccccc4(nc2CCCCc23)
- Standard InChI
- InChI=1S/C23H21ClN2O4/c1-29-20-11-10-14(12-17(20)24)25-21(27)13-30-23(28)22-15-6-2-4-8-18(15)26-19-9-5-3-7-16(19)22/h2,4,6,8,10-12H,3,5,7,9,13H2,1H3,(H,25,27)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]OC[CH]Nc3ccccc3)c4c1CCCC4
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
- 5
- 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
- 77.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.878 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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 · 16953026