Molecule card · MolClass #50471
17512182
17512182: 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
- 17512182Mitochondrial Fusion · compound_name
- MolClass ID
- 50471
- InChIKey
- GLPYUDVIUIXMCD-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C(=O)C(CCC(CN(C)C)C(=O)c2ccc(cc2)OCC)CN(C)C
- Standard InChI
- InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3
- 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.
- 17512180#50472
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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 · 17512182