Molecule card · MolClass #41516
7975246
7975246: 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
- 7975246Mitochondrial Fusion · compound_name
- MolClass ID
- 41516
- InChIKey
- IVLHCENRXRAXEK-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)C3C(C#N)=C(N)OC=2CC(C)(C)CC(=O)C=23
- Standard InChI
- InChI=1S/C20H22N2O2/c1-12(13-7-5-4-6-8-13)17-14(11-21)19(22)24-16-10-20(2,3)9-15(23)18(16)17/h4-8,12,17H,9-10,22H2,1-3H3
- Stored Murcko scaffold
- O1C=CC(C=2[CH]CCCC12)Cc3ccccc3
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.
- 7978387#45411
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.241
- 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 · 7975246