Molecule card · MolClass #41657
4257447
4257447: 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
- 4257447Mitochondrial Fusion · compound_name
- MolClass ID
- 41657
- InChIKey
- MZSJWXZUCNGFOQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ncn1)N=C(NS(=O)(=O)c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C18H16N4O3S/c1-25-17-12-16(19-13-20-17)21-18(14-8-4-2-5-9-14)22-26(23,24)15-10-6-3-7-11-15/h2-13H,1H3,(H,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(N=C(NSc2ccccc2)c3ccccc3)cc1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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 · 4257447