Molecule card · MolClass #47371
22414456
22414456: 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
- 22414456Mitochondrial Fusion · compound_name
- MolClass ID
- 47371
- InChIKey
- VOLOMZNLKXDLRU-UHFFFAOYSA-N
- Canonical SMILES
- OC2CN(C(=O)c1ccccc1)C(N2c3ccc(cc3)Br)=S
- Standard InChI
- InChI=1S/C16H13BrN2O2S/c17-12-6-8-13(9-7-12)19-14(20)10-18(16(19)22)15(21)11-4-2-1-3-5-11/h1-9,14,20H,10H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2[CH]N(c3ccccc3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.894
- 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 · 22414456