Molecule card · MolClass #26232
24828330
24828330: 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
- 24828330Antifungal Pump Inhibitors · compound_name24828330Mitochondrial Fusion · compound_name
- MolClass ID
- 26232
- InChIKey
- GXLARADPXGNYDS-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc1c(ccs1)C(=O)N2(N)
- Standard InChI
- InChI=1S/C7H7N3OS/c1-4-9-6-5(2-3-12-6)7(11)10(4)8/h2-3H,8H2,1H3
- Stored Murcko scaffold
- n1cnc2sccc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.082
- 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 · 24828330
Mitochondrial Fusion
Dataset #19 · 24828330