Molecule card · MolClass #51558
14736546
14736546: 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
- 14736546Mitochondrial Fusion · compound_name
- MolClass ID
- 51558
- InChIKey
- QFBBKUKXNCERIF-UHFFFAOYSA-N
- Canonical SMILES
- CNC(N2N=C(CC2(c1ccc(cc1)Br))c3ccc(C)cc3)=S
- Standard InChI
- InChI=1S/C18H18BrN3S/c1-12-3-5-13(6-4-12)16-11-17(22(21-16)18(23)20-2)14-7-9-15(19)10-8-14/h3-10,17H,11H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1c3ccccc3
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
- 3
- 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
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.281
- 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 · 14736546