Molecule card · MolClass #44331
4248975
4248975: 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
- 4248975Mitochondrial Fusion · compound_name
- MolClass ID
- 44331
- InChIKey
- FCEDSBXAVBZZTF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C2=CN=C1N(CCS1)C2(=O))N4CCCc3ccccc34
- Standard InChI
- InChI=1S/C16H15N3O2S/c20-14(12-10-17-16-19(15(12)21)8-9-22-16)18-7-3-5-11-4-1-2-6-13(11)18/h1-2,4,6,10H,3,5,7-9H2
- Stored Murcko scaffold
- N=1C=C([CH]N2C1SCC2)[CH]N3c4ccccc4CCC3
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
- 5
- 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
- 78.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.884
- 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 · 4248975