Molecule card · MolClass #36618
3712089
3712089: 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
- 3712089Mitochondrial Fusion · compound_name
- MolClass ID
- 36618
- InChIKey
- PHVYRIBRFAGEGL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1N3C=Nc2c(c(C)c(C)s2)C3(=O)
- Standard InChI
- InChI=1S/C14H15N3OS/c1-8-5-6-9(2)17(8)16-7-15-13-12(14(16)18)10(3)11(4)19-13/h5-7H,1-4H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccsc12)n3cccc3
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.
- 2068177#14686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.103
- 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 · 3712089