Molecule card · MolClass #37793
865072
865072: 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
- 865072Mitochondrial Fusion · compound_name
- MolClass ID
- 37793
- InChIKey
- CRNJMJIRRMJGNJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCc5nn4c(Cn3nnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C18H15N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-9H,10-12H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)CCc3ccccc3)Cn4nnc5ccccc54
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.801
- 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 · 865072