Molecule card · MolClass #26098
26728034
26728034: 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
- 26728034Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26098
- InChIKey
- OVKZTPFHUYGZBI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(C)sc1c2ccnc(N=CNO)n2
- Standard InChI
- InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
- Stored Murcko scaffold
- n1cnc(cc1)-c2scnc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.132
- 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 · 26728034