Molecule card · MolClass #51204
17402139
17402139: 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
- 17402139Mitochondrial Fusion · compound_name
- MolClass ID
- 51204
- InChIKey
- QFEGXSKDDPDKHS-UHFFFAOYSA-N
- Canonical SMILES
- COc2cnc(nc2(Oc1ccccc1Cl))c3ccccn3
- Standard InChI
- InChI=1S/C16H12ClN3O2/c1-21-14-10-19-15(12-7-4-5-9-18-12)20-16(14)22-13-8-3-2-6-11(13)17/h2-10H,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ncccc2)Oc3ccccc3
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.
- 24817579#33833
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.073
- 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 · 17402139