Molecule card · MolClass #42095
4241144
4241144: 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
- 4241144Mitochondrial Fusion · compound_name
- MolClass ID
- 42095
- InChIKey
- YIIRARFEHJZCRK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC1)C2CSC(=N2)c3cccnc3
- Standard InChI
- InChI=1S/C12H13N3OS/c16-11(14-9-3-4-9)10-7-17-12(15-10)8-2-1-5-13-6-8/h1-2,5-6,9-10H,3-4,7H2,(H,14,16)
- Stored Murcko scaffold
- n1cccc(c1)C2=NC([CH]NC3CC3)CS2
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
- 4
- 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
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.676
- 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 · 4241144