Molecule card · MolClass #38613
22400534
22400534: 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
- 22400534Mitochondrial Fusion · compound_name
- MolClass ID
- 38613
- InChIKey
- XIJWQBYOGUVGAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2C4C(=NN2(C(C)=O))C3CCN4(CC3)
- Standard InChI
- InChI=1S/C17H21N3O/c1-11-3-5-14(6-4-11)16-17-15(18-20(16)12(2)21)13-7-9-19(17)10-8-13/h3-6,13,16-17H,7-10H2,1-2H3
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)C3C1C4CCN3CC4
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.
- 1785293#18405
- 22400533#27753
- 17403443#37675
- 17403280#37875
- [O-][N+](=O)c1cccc(c1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151169
- COc1ccc(cc1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151170
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.302
- 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 · 22400534