Molecule card · MolClass #48504
4241390
4241390: 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
- 4241390Mitochondrial Fusion · compound_name
- MolClass ID
- 48504
- InChIKey
- PHIWRLWXOBYZML-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCS(=O)(=O)c2cccc1nonc12)Nc4cccc3CCCCc34
- Standard InChI
- InChI=1S/C19H19N3O4S/c23-18(20-15-8-3-6-13-5-1-2-7-14(13)15)11-12-27(24,25)17-10-4-9-16-19(17)22-26-21-16/h3-4,6,8-10H,1-2,5,7,11-12H2,(H,20,23)
- Stored Murcko scaffold
- n1onc2c1cccc2SCC[CH]Nc3cccc4c3CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.275
- 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 · 4241390