Molecule card · MolClass #44579
24824638
24824638: 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
- 24824638Mitochondrial Fusion · compound_name
- MolClass ID
- 44579
- InChIKey
- KKCVKQQVFTZUSK-ZQIUZPCESA-N
- Canonical SMILES
- CCOC2OC(=CC(C1CCCCC1)C2(CCCO))C(=O)O
- Standard InChI
- InChI=1S/C17H28O5/c1-2-21-17-13(9-6-10-18)14(11-15(22-17)16(19)20)12-7-4-3-5-8-12/h11-14,17-18H,2-10H2,1H3,(H,19,20)/t13-,14-,17-/m0/s1
- Stored Murcko scaffold
- O1C=CC(CC1)C2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 24824638