Molecule card · MolClass #49866
22416017
22416017: 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
- 22416017Mitochondrial Fusion · compound_name
- MolClass ID
- 49866
- InChIKey
- HVCLISLMGLZZDM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCNC(NCCc2ccccc2)=S
- Standard InChI
- InChI=1S/C17H20N2S/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]NCCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.861
- 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 · 22416017