Molecule card · MolClass #28162
861676
861676: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 861676Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28162
- InChIKey
- RKYXCSQSXNGOFN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn1c(nnc1s2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C10H7ClN4S/c1-6-14-15-9(12-13-10(15)16-6)7-2-4-8(11)5-3-7/h2-5H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3ncsc13
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.976
- 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 · 861676