Molecule card · MolClass #37496
17505934
17505934: 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
- 17505934Mitochondrial Fusion · compound_name
- MolClass ID
- 37496
- InChIKey
- BBBXVELXIKZMIJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN2CNC(N(Cc1ccccc1)C2)=S
- Standard InChI
- InChI=1S/C14H21N3S/c1-2-3-9-16-11-15-14(18)17(12-16)10-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,15,18)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]NCNC2
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.
- 17514014#37976
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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 · 17505934