Molecule card · MolClass #45387
4252139
4252139: 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
- 4252139Mitochondrial Fusion · compound_name
- MolClass ID
- 45387
- InChIKey
- WMRNFMBTPIPBCF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc(c1ccccc1)n(CCCC(=O)O)c2(C)
- Standard InChI
- InChI=1S/C18H21NO4/c1-3-23-18(22)15-12-16(14-8-5-4-6-9-14)19(13(15)2)11-7-10-17(20)21/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc[nH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.487
- 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 · 4252139