Molecule card · MolClass #17999
2066579
2066579: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14746996Mitochondrial Fusion · compound_name
- MolClass ID
- 17999
- InChIKey
- ZJNFOQABHVJICF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)C2CCCCN2)c3ccc(Br)s3
- Standard InChI
- InChI=1S/C13H8BrN3OS2/c14-11-5-4-10(20-11)12(18)17-13-16-9(7-19-13)8-3-1-2-6-15-8/h1-7H,(H,16,17,18)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]c3sccc3
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.
- 3561768#9956
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.663
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2066579
Mitochondrial Fusion
Dataset #19 · 14746996