Molecule card · MolClass #29761
85199556
85199556: 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
- 85199556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29761
- InChIKey
- YUQHVRUPFGGVLE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N1c2ccccc2(NC(=O)C1(C)(C)))Sc4nnnn4(C3CC3)
- Standard InChI
- InChI=1S/C17H20N6O2S/c1-10(26-16-19-20-21-23(16)11-8-9-11)14(24)22-13-7-5-4-6-12(13)18-15(25)17(22,2)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,25)
- Stored Murcko scaffold
- n1nc(SC[CH]N2c3ccccc3N[CH]C2)n(n1)C4CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.765
- 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 · 85199556