Molecule card · MolClass #41783
14744785
14744785: 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
- 14744785Mitochondrial Fusion · compound_name
- MolClass ID
- 41783
- InChIKey
- KEOJAEPMZQOKPI-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(ccc1n3nnc2ccccc23)S(=O)(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C18H13N5O4S/c24-23(25)18-12-14(28(26,27)20-13-6-2-1-3-7-13)10-11-17(18)22-16-9-5-4-8-15(16)19-21-22/h1-12,20H
- Stored Murcko scaffold
- n1nn(-c2ccc(SNc3ccccc3)cc2)c4ccccc14
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.
- 16953001#46328
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.155
- 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 · 14744785