Molecule card · MolClass #39286
859913
859913: 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
- 859913Mitochondrial Fusion · compound_name
- MolClass ID
- 39286
- InChIKey
- PXTRYOFUBFAZBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1C(=O)N3(CCn2nc(nc2Cl)Cl)
- Standard InChI
- InChI=1S/C12H8Cl2N4O2/c13-11-15-12(14)18(16-11)6-5-17-9(19)7-3-1-2-4-8(7)10(17)20/h1-4H,5-6H2
- Stored Murcko scaffold
- n1cnn(c1)CCn2cc3ccccc3c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.242
- 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 · 859913