Molecule card · MolClass #36638
7976661
7976661: 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
- 7976661Mitochondrial Fusion · compound_name
- MolClass ID
- 36638
- InChIKey
- HRPWYUDVOFMJQA-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2=CC(=O)Oc3cc(C)c1c(C)coc1c23
- Standard InChI
- InChI=1S/C16H16O3/c1-4-5-11-7-13(17)19-12-6-9(2)14-10(3)8-18-16(14)15(11)12/h6-8H,4-5H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=Cc2c1ccc3ccoc32
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
- 1
- 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
- 39.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 7976661