Molecule card · MolClass #42035
17433669
17433669: 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
- 17433669Mitochondrial Fusion · compound_name
- MolClass ID
- 42035
- InChIKey
- JBOFMTMJSSRGJR-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(NC(Nn1cnnc1)=S)c(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C9H7Cl2N5S/c10-6-2-1-3-7(8(6)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]Nc2ccccc2
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
- 4
- 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
- 86.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.619
- 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 · 17433669