Molecule card · MolClass #34706
24790954
24790954: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24790954Antifungal Pump Inhibitors · compound_name24790954Mitochondrial Fusion · compound_name
- MolClass ID
- 34706
- InChIKey
- GJGQVPXHUUNRPB-PKNBQFBNSA-N
- Canonical SMILES
- N#CC(=Cc1ccccn1)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H9N3S/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H/b11-9+
- Stored Murcko scaffold
- n1ccccc1C=Cc2nc3ccccc3s2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.254
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24790954
Mitochondrial Fusion
Dataset #19 · 24790954