Molecule card · MolClass #41192
3714406
3714406: 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
- 3714406Mitochondrial Fusion · compound_name
- MolClass ID
- 41192
- InChIKey
- HFJGPBPOOBVBBJ-UHFFFAOYSA-N
- Canonical SMILES
- c3ccn4cc(CSc2nnc1ccccn12)nc4(c3)
- Standard InChI
- InChI=1S/C14H11N5S/c1-3-7-18-9-11(15-12(18)5-1)10-20-14-17-16-13-6-2-4-8-19(13)14/h1-9H,10H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SCc3nc4ccccn4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.347
- 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 · 3714406