Molecule card · MolClass #31592
7967049
7967049: 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
- 7967049Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31592
- InChIKey
- XLFHHBIMUCGONX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc1nc2nc(C)cc(C)n2(n1)
- Standard InChI
- InChI=1S/C10H12N4O2S/c1-6-4-7(2)14-9(11-6)12-10(13-14)17-5-8(15)16-3/h4H,5H2,1-3H3
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.816
- 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 · 7967049