Molecule card · MolClass #48329
4244548
4244548: 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
- 4244548Mitochondrial Fusion · compound_name
- MolClass ID
- 48329
- InChIKey
- CYJZXMHOXJBFQQ-UHFFFAOYSA-N
- Canonical SMILES
- N=C5Oc1c(cc2CCCN3CCCc1c23)C=C5(C(=O)Nc4ccccc4)
- Standard InChI
- InChI=1S/C22H21N3O2/c23-21-18(22(26)24-16-7-2-1-3-8-16)13-15-12-14-6-4-10-25-11-5-9-17(19(14)25)20(15)27-21/h1-3,7-8,12-13,23H,4-6,9-11H2,(H,24,26)
- Stored Murcko scaffold
- O1[CH]C([CH]Nc2ccccc2)=Cc3cc4c5c(c13)CCCN5CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.806
- 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 · 4244548