Molecule card · MolClass #51835
14726392
14726392: 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
- 14726392Mitochondrial Fusion · compound_name
- MolClass ID
- 51835
- InChIKey
- QMDBUAMFOQDGNW-GXDHUFHOSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)C=C(C#N)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C18H12N2O2S/c1-22-18(21)13-8-6-12(7-9-13)10-14(11-19)17-20-15-4-2-3-5-16(15)23-17/h2-10H,1H3/b14-10+
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 14726392