Molecule card · MolClass #45026
856754
856754: 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
- 856754Mitochondrial Fusion · compound_name
- MolClass ID
- 45026
- InChIKey
- AVTVGYRYHXSOLA-UHFFFAOYSA-N
- Canonical SMILES
- CC=2NC(=C(C#N)C(c1cccs1)C=2C(=O)Nc3ccccc3)SCC#N
- Standard InChI
- InChI=1S/C20H16N4OS2/c1-13-17(19(25)24-14-6-3-2-4-7-14)18(16-8-5-10-26-16)15(12-22)20(23-13)27-11-9-21/h2-8,10,18,23H,11H2,1H3,(H,24,25)
- Stored Murcko scaffold
- s1cccc1C2C=CNC=C2[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.612
- 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 · 856754