Molecule card · MolClass #42675
3714774
3714774: 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
- 3714774Mitochondrial Fusion · compound_name
- MolClass ID
- 42675
- InChIKey
- IBRLIXTUZIWJFZ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC1=NC(N)=NC(N1)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C16H16ClN5O/c1-23-13-5-3-2-4-12(13)19-16-21-14(20-15(18)22-16)10-6-8-11(17)9-7-10/h2-9,14H,1H3,(H4,18,19,20,21,22)
- Stored Murcko scaffold
- N=1C=NC(NC1Nc2ccccc2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.768
- 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 · 3714774