Molecule card · MolClass #32001
860270
860270: 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
- 860270Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32001
- InChIKey
- XDRROGHZOCQQIB-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c2ncccc2(nc1S)
- Standard InChI
- InChI=1S/C7H7N3S/c1-10-6-5(9-7(10)11)3-2-4-8-6/h2-4H,1H3,(H,9,11)
- Stored Murcko scaffold
- n1cccc2nc[nH]c12
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.
- 17513330#27558
- 856487#39727
- CCOC(=O)CSc1nc2cc(cnc2n1C)C(F)(F)F#154967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 165.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.485
- 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 · 860270