Molecule card · MolClass #42814
4250140
4250140: 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
- 4250140Mitochondrial Fusion · compound_name
- MolClass ID
- 42814
- InChIKey
- YJWBBVQXUJDLPD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3C(=O)N(CC(=O)N3(C2CC2))C4CCC(C)CC4
- Standard InChI
- InChI=1S/C21H28N2O2/c1-14-3-7-16(8-4-14)20-21(25)22(17-9-5-15(2)6-10-17)13-19(24)23(20)18-11-12-18/h3-4,7-8,15,17-18,20H,5-6,9-13H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]N(C[CH]N2C3CC3)C4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 4250140