Molecule card · MolClass #46377
14738300
14738300: 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
- 14738300Mitochondrial Fusion · compound_name
- MolClass ID
- 46377
- InChIKey
- FRJYUUDTHWBANP-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2nc(NC(=O)NS(=O)(=O)Oc1ccccc1Cl)nc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C18H16ClN5O5S/c1-2-28-18-21-15(12-8-4-3-5-9-12)20-16(23-18)22-17(25)24-30(26,27)29-14-11-7-6-10-13(14)19/h3-11H,2H2,1H3,(H2,20,21,22,23,24,25)
- Stored Murcko scaffold
- n1cnc(nc1N[CH]NSOc2ccccc2)-c3ccccc3
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.
- 14732970#46483
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.87 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.297
- 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 · 14738300