Molecule card · MolClass #43922
17513205
17513205: 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
- 17513205Mitochondrial Fusion · compound_name
- MolClass ID
- 43922
- InChIKey
- PJWHGLHNJDQFJG-AJRFNQODSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C6C(C(=O)OC(C)(C)C)N3N=Cc2ccccc2C3C46(C(=O)c5ccccc5(C4(=O)))
- Standard InChI
- InChI=1S/C32H30N2O6/c1-31(2,3)40-30(37)26-25(23-15-14-19(38-4)16-24(23)39-5)32(28(35)21-12-8-9-13-22(21)29(32)36)27-20-11-7-6-10-18(20)17-33-34(26)27/h6-17,25-27H,1-5H3/t25-,26+,27?/m0/s1
- Stored Murcko scaffold
- N1=Cc2ccccc2C3N1CC(c4ccccc4)C53[CH]c6ccccc6[CH]5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 538.592 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.589
- 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 · 17513205