Molecule card · MolClass #52052
4262708
4262708: 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
- 4262708Mitochondrial Fusion · compound_name
- MolClass ID
- 52052
- InChIKey
- IIDBTGTXYSBETK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)c2nc(no2)c3ccncc3
- Standard InChI
- InChI=1S/C17H17N3O/c1-17(2,3)14-6-4-13(5-7-14)16-19-15(20-21-16)12-8-10-18-11-9-12/h4-11H,1-3H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2noc(n2)-c3ccccc3
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
- 2
- 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
- 51.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.669
- 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 · 4262708