Molecule card · MolClass #36432
22405464
22405464: 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
- 22405464Mitochondrial Fusion · compound_name
- MolClass ID
- 36432
- InChIKey
- YJWBWQWUHVXPNC-CQSZACIVSA-N
- Canonical SMILES
- COc3cc4CC1c5c(CCN1(C))cc2OCOc2c5(c4(cc3(OC)))
- Standard InChI
- InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1
- Stored Murcko scaffold
- O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3
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.
- 548-08-3#2685
- 24191-98-8#3422
- 517-66-8#4760
- 3175-89-1#6558
- 24191-98-8#8117
- 3175-89-1#8413
- 548-08-3#8616
- 17402476#26535
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.827
- 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 · 22405464