Molecule card · MolClass #26881
26659263
26659263: 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
- 26659263Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26881
- InChIKey
- VXFJWRZTHJZHOY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC(=N)NC2=NC(=O)c1ccccc1S2
- Standard InChI
- InChI=1S/C11H10N4O2S/c1-6(16)13-10(12)15-11-14-9(17)7-4-2-3-5-8(7)18-11/h2-5H,1H3,(H3,12,13,14,15,16,17)
- Stored Murcko scaffold
- N1=CSc2ccccc2[CH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.166
- 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 · 26659263