Molecule card · MolClass #35606
855608
855608: 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
- 855608Mitochondrial Fusion · compound_name
- MolClass ID
- 35606
- InChIKey
- WJBLNOPPDWQMCH-MBPVOVBZSA-N
- Canonical SMILES
- C=C1CCC6(O)(C3Cc4ccc(O)c5OC1C6(CCN3(CC2CC2))(c45))
- Standard InChI
- InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14
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.
- LOPAC 00472#765
- LOPAC 00457#775
- Naltrexone hydrochloride dihydrate#1482
- naltrexone#9308
- 11957643#9441
- 11957640#9442
- 1163#14866
- 103197153#25389
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153798
- Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153802
- O.O.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#155251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.248
- 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 · 855608