Molecule card · MolClass #42691
7969599
7969599: 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
- 7969599Mitochondrial Fusion · compound_name
- MolClass ID
- 42691
- InChIKey
- IVBZUCDOPVXTDK-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)C2=CN=C1N(C(C)=CS1)C2(=O))
- Standard InChI
- InChI=1S/C16H15N3O3S/c1-9-4-5-13(22-3)12(6-9)18-14(20)11-7-17-16-19(15(11)21)10(2)8-23-16/h4-8H,1-3H3,(H,18,20)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C=CSC13
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
- 5
- 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
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.372
- 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 · 7969599