Molecule card · MolClass #51595
14735056
14735056: 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
- 14735056Mitochondrial Fusion · compound_name
- MolClass ID
- 51595
- InChIKey
- SJUYBWGSELBEPH-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(OC)c4(C(=O)NC(C)C23(CC1CC(CC(C1)C2)C3))
- Standard InChI
- InChI=1S/C21H29NO3/c1-13(21-10-14-7-15(11-21)9-16(8-14)12-21)22-20(23)19-17(24-2)5-4-6-18(19)25-3/h4-6,13-16H,7-12H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCC23CC4CC(CC(C4)C2)C3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.401
- 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 · 14735056