Molecule card · MolClass #48228
17512100
17512100: 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
- 17512100Mitochondrial Fusion · compound_name
- MolClass ID
- 48228
- InChIKey
- GLLFEAPFZDFJFF-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4cccc(Oc1ccc(cc1)c2cnc3ccccc3(n2))c4(C#N)
- Standard InChI
- InChI=1S/C22H12N4O/c23-12-16-4-3-7-22(18(16)13-24)27-17-10-8-15(9-11-17)21-14-25-19-5-1-2-6-20(19)26-21/h1-11,14H
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-c3ccc(Oc4ccccc4)cc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.918
- 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 · 17512100