Molecule card · MolClass #44287
22406023
22406023: 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
- 22406023Mitochondrial Fusion · compound_name
- MolClass ID
- 44287
- InChIKey
- QIANOMNQLLDDLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC(Nn2cnnc2)=S
- Standard InChI
- InChI=1S/C11H11N5OS/c1-8-2-4-9(5-3-8)10(17)14-11(18)15-16-6-12-13-7-16/h2-7H,1H3,(H2,14,15,17,18)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]N[CH]c2ccccc2
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.
- 24826949#43341
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 22406023