Molecule card · MolClass #50613
17507246
17507246: 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
- 17507246Mitochondrial Fusion · compound_name
- MolClass ID
- 50613
- InChIKey
- XBSQQVJXPODPRW-UHFFFAOYSA-N
- Canonical SMILES
- CC45(CCC(O)CC5(=CCC3C4(CCC2(C)(C3(CCC12(CCC(=O)O1))))))
- Standard InChI
- InChI=1S/C22H32O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3,15-18,23H,4-13H2,1-2H3
- Stored Murcko scaffold
- O1[CH]CCC12CCC3C4CC=C5CCCCC5C4CCC32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.354
- 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 · 17507246