Molecule card · MolClass #50472
17512180
17512180: 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
- 17512180Mitochondrial Fusion · compound_name
- MolClass ID
- 50472
- InChIKey
- CKJMLCBLCIPXFD-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)C(=O)C(CCC(CNCC)C(=O)c2ccc(cc2)OCCC)CNCC
- Standard InChI
- InChI=1S/C30H44N2O4/c1-5-19-35-27-15-11-23(12-16-27)29(33)25(21-31-7-3)9-10-26(22-32-8-4)30(34)24-13-17-28(18-14-24)36-20-6-2/h11-18,25-26,31-32H,5-10,19-22H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CCCC[CH]c2ccccc2
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.
- 17512182#50471
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 19
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.682 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.17
- 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 · 17512180