Molecule card · MolClass #27180
26658933
26658933: 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
- 26658933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27180
- InChIKey
- DIYJEVWZYFKICL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2c(C1)sc3N=CN(N)C(=N)c23
- Standard InChI
- InChI=1S/C11H14N4S/c1-6-2-3-7-8(4-6)16-11-9(7)10(12)15(13)5-14-11/h5-6,12H,2-4,13H2,1H3
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.88
- 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 · 26658933