Molecule card · MolClass #40531
22413894
22413894: 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
- 22413894Mitochondrial Fusion · compound_name
- MolClass ID
- 40531
- InChIKey
- WPBKKNCTLRFOAM-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1C(=O)N(C=Nc1s2)CC(C)C
- Standard InChI
- InChI=1S/C12H16N2OS/c1-4-9-5-10-11(16-9)13-7-14(12(10)15)6-8(2)3/h5,7-8H,4,6H2,1-3H3
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.681
- 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 · 22413894