Molecule card · MolClass #16014
1325013
1325013: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 846962Mitochondrial Fusion · compound_name
- MolClass ID
- 16014
- InChIKey
- TWHDANXBCWCHBY-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(=C1CCCC1)c2nc(cs2)c3ccccc3(O)
- Standard InChI
- InChI=1S/C16H14N2OS/c17-9-13(11-5-1-2-6-11)16-18-14(10-20-16)12-7-3-4-8-15(12)19/h3-4,7-8,10,19H,1-2,5-6H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=C3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.201
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1325013
Mitochondrial Fusion
Dataset #19 · 846962