Molecule card · MolClass #39186
22402003
22402003: 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
- 22402003Mitochondrial Fusion · compound_name
- MolClass ID
- 39186
- InChIKey
- LVVAKSBUEOTAAX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nnn2c5ncnc3c5(c(cs3)c4ccc(cc4)Br)
- Standard InChI
- InChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)17(20-10-21-18)24-15-4-2-1-3-14(15)22-23-24/h1-10H
- Stored Murcko scaffold
- n1nn(-c2ncnc3scc(-c4ccccc4)c32)c5ccccc15
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.
- 17514606#38103
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.525
- 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 · 22402003