Molecule card · MolClass #50724
17504169
17504169: 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
- 17504169Mitochondrial Fusion · compound_name
- MolClass ID
- 50724
- InChIKey
- MWKFLWSPLCUPCX-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC4=Nc2c(c1CCCCCc1s2)C(=O)N4(CCc3ccccc3)
- Standard InChI
- InChI=1S/C21H25N3O2S/c25-14-12-22-21-23-19-18(16-9-5-2-6-10-17(16)27-19)20(26)24(21)13-11-15-7-3-1-4-8-15/h1,3-4,7-8,25H,2,5-6,9-14H2,(H,22,23)
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCCCC3)CCc4ccccc4
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.
- 17505443#50677
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 17504169