Molecule card · MolClass #46907
4257815
4257815: 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
- 4257815Mitochondrial Fusion · compound_name
- MolClass ID
- 46907
- InChIKey
- AZDGRLSRUUOPJC-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3ccccc3(NC(=O)CSc2nccn2(CCc1ccccc1))
- Standard InChI
- InChI=1S/C20H18N4OS/c21-14-17-8-4-5-9-18(17)23-19(25)15-26-20-22-11-13-24(20)12-10-16-6-2-1-3-7-16/h1-9,11,13H,10,12,15H2,(H,23,25)
- Stored Murcko scaffold
- n1ccn(c1SC[CH]Nc2ccccc2)CCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.082
- 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 · 4257815