Molecule card · MolClass #44055
7970254
7970254: 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
- 7970254Mitochondrial Fusion · compound_name
- MolClass ID
- 44055
- InChIKey
- WGQQSMBFZRXMEB-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(NC(=O)C2=CN=C1N(C(C)=CS1)C2(=O))
- Standard InChI
- InChI=1S/C16H15N3O2S/c1-3-11-6-4-5-7-13(11)18-14(20)12-8-17-16-19(15(12)21)10(2)9-22-16/h4-9H,3H2,1-2H3,(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
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.71
- 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 · 7970254