Molecule card · MolClass #41129
22414165
22414165: 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
- 22414165Mitochondrial Fusion · compound_name
- MolClass ID
- 41129
- InChIKey
- PYWDHHJKNGECNO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3c1ccccc1N2CCN=C23)c4cccs4
- Standard InChI
- InChI=1S/C15H13N3OS/c19-13(14-6-3-9-20-14)10-18-12-5-2-1-4-11(12)17-8-7-16-15(17)18/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- N1=C2N(c3ccccc3N2CC1)C[CH]c4sccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.771
- 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 · 22414165