Molecule card · MolClass #41002
24837056
24837056: 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
- 24837056Mitochondrial Fusion · compound_name
- MolClass ID
- 41002
- InChIKey
- YGZXUVCNAKQYOA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2cccc(c2)S(=O)(=O)NC=3CCCCCN=3
- Standard InChI
- InChI=1S/C19H22N4O4S2/c24-18(14-28-19-10-3-5-12-23(19)25)21-15-7-6-8-16(13-15)29(26,27)22-17-9-2-1-4-11-20-17/h3,5-8,10,12-13H,1-2,4,9,11,14H2,(H,20,22)(H,21,24)
- Stored Murcko scaffold
- N1=C(NSc2cccc(c2)N[CH]CSc3cccc[nH+]3)CCCCC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.538
- 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 · 24837056