Molecule card · MolClass #28096
24820572
24820572: 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
- 24820572Antifungal Pump Inhibitors · compound_name24820572Mitochondrial Fusion · compound_name
- MolClass ID
- 28096
- InChIKey
- IXSBWIZXXOSYRA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2c(C#N)c(nn2(c(C)c1(C)))SC
- Standard InChI
- InChI=1S/C11H12N4S/c1-6-7(2)13-10-9(5-12)11(16-4)14-15(10)8(6)3/h1-4H3
- Stored Murcko scaffold
- n1cccn2nccc12
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
- 3
- 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
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.733
- 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 · 24820572
Mitochondrial Fusion
Dataset #19 · 24820572