Molecule card · MolClass #41445
22412711
22412711: 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
- 22412711Mitochondrial Fusion · compound_name
- MolClass ID
- 41445
- InChIKey
- YGVUHDPOGGNSET-HTXNQAPBSA-N
- Canonical SMILES
- O=C(O)CC3C(=O)N(c1ccccc1)C(=NN=C2CCCCC2)S3
- Standard InChI
- InChI=1S/C17H19N3O3S/c21-15(22)11-14-16(23)20(13-9-5-2-6-10-13)17(24-14)19-18-12-7-3-1-4-8-12/h2,5-6,9-10,14H,1,3-4,7-8,11H2,(H,21,22)/b19-17+
- Stored Murcko scaffold
- N(N=C1CCCCC1)=C2SC[CH]N2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 22412711