Molecule card · MolClass #42194
24835608
24835608: 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
- 24835608Mitochondrial Fusion · compound_name
- MolClass ID
- 42194
- InChIKey
- AASPAOJZNHOWBS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(NC(=O)N(CC#N)C1(=O))(c2ccccc2)
- Standard InChI
- InChI=1S/C12H11N3O2/c1-12(9-5-3-2-4-6-9)10(16)15(8-7-13)11(17)14-12/h2-6H,8H2,1H3,(H,14,17)
- Stored Murcko scaffold
- [N]1[CH]NC([CH]1)c2ccccc2
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.
- Ethotoin#1351
- Mephenytoin#1984
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.835
- 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 · 24835608