Molecule card · MolClass #47798
17387538
17387538: 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
- 17387538Mitochondrial Fusion · compound_name
- MolClass ID
- 47798
- InChIKey
- PPAWOMWZJDVSEW-UHFFFAOYSA-N
- Canonical SMILES
- CN4c2cccc1cccc(c12)N(C)C4(c3cccs3)
- Standard InChI
- InChI=1S/C17H16N2S/c1-18-13-8-3-6-12-7-4-9-14(16(12)13)19(2)17(18)15-10-5-11-20-15/h3-11,17H,1-2H3
- Stored Murcko scaffold
- s1cccc1C2Nc3cccc4cccc(N2)c43
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.
- 17507878#32234
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.748
- 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 · 17387538