Molecule card · MolClass #44938
24782769
24782769: 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
- 24782769Mitochondrial Fusion · compound_name
- MolClass ID
- 44938
- InChIKey
- NWGXCYFHMJJOJJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc1cc(nc(C)n1)C(=O)N3CCCC(CNS(=O)(=O)c2cccs2)C3
- Standard InChI
- InChI=1S/C20H28N4O3S2/c1-14(2)10-17-11-18(23-15(3)22-17)20(25)24-8-4-6-16(13-24)12-21-29(26,27)19-7-5-9-28-19/h5,7,9,11,14,16,21H,4,6,8,10,12-13H2,1-3H3
- Stored Murcko scaffold
- n1cnc(cc1)[CH]N2CCCC(CNSc3sccc3)C2
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
- 7
- 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
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.594 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.786
- 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 · 24782769