Molecule card · MolClass #44006
859370
859370: 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
- 859370Mitochondrial Fusion · compound_name
- MolClass ID
- 44006
- InChIKey
- DXJSVHBWMQCQDD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccccc1)n3nc(nc3(N2))NS(=O)(=O)c4ccccc4
- Standard InChI
- InChI=1S/C17H15N5O3S/c23-15-11-14(12-7-3-1-4-8-12)22-17(18-15)19-16(20-22)21-26(24,25)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,18,19,20,21,23)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)NSc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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 · 859370