Molecule card · MolClass #36961
17414448
17414448: 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
- 17414448Mitochondrial Fusion · compound_name
- MolClass ID
- 36961
- InChIKey
- CTGQSRDPLWXCJN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)([N-]c1nc3ccccc3(nc1[n+]2ccccc2))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C19H13ClN4O2S/c20-14-8-10-15(11-9-14)27(25,26)23-18-19(24-12-4-1-5-13-24)22-17-7-3-2-6-16(17)21-18/h1-13H
- Stored Murcko scaffold
- n1c([N-]Sc2ccccc2)c(nc3ccccc13)-[n+]4ccccc4
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.
- 24836711#36420
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.031
- 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 · 17414448