Molecule card · MolClass #50315
17516607
17516607: 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
- 17516607Mitochondrial Fusion · compound_name
- MolClass ID
- 50315
- InChIKey
- BPPMZZJWWGRVAP-AQTBWJFISA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC(C=C3N(C)c2ccccc2C3(C)(C))=S
- Standard InChI
- InChI=1S/C21H22N2OS/c1-14-9-11-15(12-10-14)20(24)22-19(25)13-18-21(2,3)16-7-5-6-8-17(16)23(18)4/h5-13H,1-4H3,(H,22,24,25)/b18-13-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]C=C2Nc3ccccc3C2
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
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.908
- 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 · 17516607