Molecule card · MolClass #39866
22414731
22414731: 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
- 22414731Mitochondrial Fusion · compound_name
- MolClass ID
- 39866
- InChIKey
- BTMBDRIKPNQIGA-UHFFFAOYSA-N
- Canonical SMILES
- CN4Cc1cccc3c1C(Cc2ccccc2S3)C4
- Standard InChI
- InChI=1S/C17H17NS/c1-18-10-13-6-4-8-16-17(13)14(11-18)9-12-5-2-3-7-15(12)19-16/h2-8,14H,9-11H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2CC3c4c1cccc4CNC3
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.
- 22413190#28854
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.53
- 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 · 22414731