Molecule card · MolClass #52216
4241084
4241084: 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
- 4241084Mitochondrial Fusion · compound_name
- MolClass ID
- 52216
- InChIKey
- LWNRFDYFXURUJL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCC1N2C(=O)c3ccccc3(NC2=S)
- Standard InChI
- InChI=1S/C15H18N2OS/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)16-15(17)19/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,16,19)
- Stored Murcko scaffold
- c1ccc2N[CH]N([CH]c2c1)C3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.64
- 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 · 4241084