Molecule card · MolClass #42745
4243554
4243554: 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
- 4243554Mitochondrial Fusion · compound_name
- MolClass ID
- 42745
- InChIKey
- KEVDOQFNIBBHDJ-ZPHPHTNESA-N
- Canonical SMILES
- C=CCSC(=NN2C=Nc1ccccc1C2(=O))N3CCCCC3
- Standard InChI
- InChI=1S/C17H20N4OS/c1-2-12-23-17(20-10-6-3-7-11-20)19-21-13-18-15-9-5-4-8-14(15)16(21)22/h2,4-5,8-9,13H,1,3,6-7,10-12H2/b19-17-
- Stored Murcko scaffold
- N1=CN(N=CN2CCCCC2)[CH]c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.825
- 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 · 4243554