Molecule card · MolClass #39699
24829624
24829624: 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
- 24829624Mitochondrial Fusion · compound_name
- MolClass ID
- 39699
- InChIKey
- UTTARXGTGHSKAE-PFONDFGASA-N
- Canonical SMILES
- N#CC(=C(O)COc1ccc(cc1)Br)c3nnc2CCCCCn23
- Standard InChI
- InChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-11-15(23)14(10-19)17-21-20-16-4-2-1-3-9-22(16)17/h5-8,23H,1-4,9,11H2/b15-14-
- Stored Murcko scaffold
- n1nc2n(c1C=CCOc3ccccc3)CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.324
- 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 · 24829624