Molecule card · MolClass #25905
24817102
24817102: 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
- 24817102Antifungal Pump Inhibitors · compound_name24817102Mitochondrial Fusion · compound_name
- MolClass ID
- 25905
- InChIKey
- HQGOUBGGDDUGKW-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nc2ncc(C#N)cn2(n1)
- Standard InChI
- InChI=1S/C7H5N5S/c1-13-7-10-6-9-3-5(2-8)4-12(6)11-7/h3-4H,1H3
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.471
- 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 · 24817102
Mitochondrial Fusion
Dataset #19 · 24817102