Molecule card · MolClass #45414
4240933
4240933: 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
- 4240933Mitochondrial Fusion · compound_name
- MolClass ID
- 45414
- InChIKey
- YYCYXEXMCIMKLK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1ccccn12)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C16H13N3O3S/c20-12(11-4-5-13-14(9-11)22-8-7-21-13)10-23-16-18-17-15-3-1-2-6-19(15)16/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]c3ccc4OCCOc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.975
- 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 · 4240933