Molecule card · MolClass #30608
26729356
26729356: 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
- 26729356Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30608
- InChIKey
- IYJGGWMJIDYZNP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)c3ncnc2c(C)csc23
- Standard InChI
- InChI=1S/C15H19N3O2S/c1-3-20-15(19)11-4-6-18(7-5-11)14-13-12(16-9-17-14)10(2)8-21-13/h8-9,11H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2sccc12)N3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.491
- 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 · 26729356