Molecule card · MolClass #38996
4243799
4243799: 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
- 4243799Mitochondrial Fusion · compound_name
- MolClass ID
- 38996
- InChIKey
- YJQHVNSDJBEGAQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN2C(=O)C1CC=C(CC1C2(=O))Cl)NC3CCCCC3
- Standard InChI
- InChI=1S/C17H23ClN2O3/c18-11-6-7-13-14(10-11)17(23)20(16(13)22)9-8-15(21)19-12-4-2-1-3-5-12/h6,12-14H,1-5,7-10H2,(H,19,21)
- Stored Murcko scaffold
- C1=CCC2[CH]N([CH]C2C1)CC[CH]NC3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.83 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.023
- 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 · 4243799