Molecule card · MolClass #47386
4246870
4246870: 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
- 4246870Mitochondrial Fusion · compound_name
- MolClass ID
- 47386
- InChIKey
- QAZUICYSPKRPPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C2=CN=C1N(C=CS1)C2(=O))N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C16H13N3O2S/c20-14(13-9-17-16-19(15(13)21)7-8-22-16)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2
- Stored Murcko scaffold
- N=1C=C([CH]N2C=CSC12)[CH]N3Cc4ccccc4CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.916
- 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 · 4246870