Molecule card · MolClass #39442
4250482
4250482: 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
- 4250482Mitochondrial Fusion · compound_name
- MolClass ID
- 39442
- InChIKey
- IJQDQFALBIQPLA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC3(CC1)(OC(=O)C(C)=C3(C(=O)N2CCCCCC2))
- Standard InChI
- InChI=1S/C18H27NO3/c1-13-7-9-18(10-8-13)15(14(2)17(21)22-18)16(20)19-11-5-3-4-6-12-19/h13H,3-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C([CH]N2CCCCCC2)C13CCCCC3
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
- 4
- 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
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.972
- 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 · 4250482