Molecule card · MolClass #39494
17514750
17514750: 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
- 17514750Mitochondrial Fusion · compound_name
- MolClass ID
- 39494
- InChIKey
- FAUTYJYORRIFBO-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc1c(ncnc12)NNC(=O)c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C13H10Cl2N6O/c1-21-12-8(5-18-21)11(16-6-17-12)19-20-13(22)7-2-3-9(14)10(15)4-7/h2-6H,1H3,(H,20,22)(H,16,17,19)
- Stored Murcko scaffold
- n1cc2c(ncnc2NN[CH]c3ccccc3)[nH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.707
- 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 · 17514750