Molecule card · MolClass #52250
3714907
3714907: 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
- 3714907Mitochondrial Fusion · compound_name
- MolClass ID
- 52250
- InChIKey
- RAPYCYNSEAIRJF-DJKKODMXSA-N
- Canonical SMILES
- c2cc(C=Nn1cnnc1)cc(c2)Oc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H11ClN4O/c16-13-4-6-14(7-5-13)21-15-3-1-2-12(8-15)9-19-20-10-17-18-11-20/h1-11H/b19-9+
- Stored Murcko scaffold
- n1ncn(N=Cc2cccc(Oc3ccccc3)c2)c1
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.
- 14740388#51498
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
- 52.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.08
- 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 · 3714907