Molecule card · MolClass #42292
3714093
3714093: 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
- 3714093Mitochondrial Fusion · compound_name
- MolClass ID
- 42292
- InChIKey
- GWURAYWWDPHSTC-VAWYXSNFSA-N
- Canonical SMILES
- N#CC(=C1CCCCCN1)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H15N3S/c16-10-11(12-6-2-1-5-9-17-12)15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8,17H,1-2,5-6,9H2/b12-11+
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=C3NCCCCC3
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
- 76.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.365
- 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 · 3714093