Molecule card · MolClass #51316
16952404
16952404: 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
- 16952404Mitochondrial Fusion · compound_name
- MolClass ID
- 51316
- InChIKey
- DHYZWZYVJBCMRR-SSDVNMTOSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c(C#N)c(N=Cc2c(C)nn(c1ccccc1)c2(O))s3
- Standard InChI
- InChI=1S/C20H18N4O3S/c1-4-27-20(26)17-12(2)15(10-21)18(28-17)22-11-16-13(3)23-24(19(16)25)14-8-6-5-7-9-14/h5-9,11,25H,4H2,1-3H3/b22-11+
- Stored Murcko scaffold
- N(=Cc1cnn(c1)-c2ccccc2)c3sccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.94
- 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 · 16952404