Molecule card · MolClass #26499
24824308
24824308: 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
- 24824308Antifungal Pump Inhibitors · compound_name24824308Mitochondrial Fusion · compound_name
- MolClass ID
- 26499
- InChIKey
- HTRIVOLIXKXNKP-UHFFFAOYSA-N
- Canonical SMILES
- NN1C(=O)C=NN=C1SCc2ccccn2
- Standard InChI
- InChI=1S/C9H9N5OS/c10-14-8(15)5-12-13-9(14)16-6-7-3-1-2-4-11-7/h1-5H,6,10H2
- Stored Murcko scaffold
- n1nc(ncc1)SCc2ncccc2
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.
- 24816676#36950
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.476
- 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 · 24824308
Mitochondrial Fusion
Dataset #19 · 24824308