Molecule card · MolClass #42048
7970845
7970845: 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
- 7970845Mitochondrial Fusion · compound_name
- MolClass ID
- 42048
- InChIKey
- RIGWUDCPVOBWLU-OWBHPGMISA-N
- Canonical SMILES
- CN3c1c(F)cccc1SC3(=NC(=O)C2CC2)
- Standard InChI
- InChI=1S/C12H11FN2OS/c1-15-10-8(13)3-2-4-9(10)17-12(15)14-11(16)7-5-6-7/h2-4,7H,5-6H2,1H3/b14-12-
- Stored Murcko scaffold
- N([CH]C1CC1)=C2Sc3ccccc3N2
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.
No other molecules currently have this stored 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.853
- 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 · 7970845