Molecule card · MolClass #42641
14728452
14728452: 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
- 14728452Mitochondrial Fusion · compound_name
- MolClass ID
- 42641
- InChIKey
- WOHNISVLVOSZRX-ZFWWWQNUSA-N
- Canonical SMILES
- CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C2(C1))c3cccs3
- Standard InChI
- InChI=1S/C17H15N5S/c1-22-5-4-11-12(7-18)16(21)17(9-19,10-20)15(13(11)8-22)14-3-2-6-23-14/h2-4,6,13,15H,5,8,21H2,1H3/t13-,15-/m0/s1
- Stored Murcko scaffold
- s1cccc1C2CC=CC3=CCNCC32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.611
- 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 · 14728452