Molecule card · MolClass #27002
26729770
26729770: 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
- 26729770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27002
- InChIKey
- LCKHAVPIDMGOJU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2nnn3c1ccccc1c(nc23)SCC(C)=O
- Standard InChI
- InChI=1S/C15H14N4O3S/c1-3-22-15(21)12-13-16-14(23-8-9(2)20)10-6-4-5-7-11(10)19(13)18-17-12/h4-7H,3,8H2,1-2H3
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.201
- 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 · 26729770