Molecule card · MolClass #30716
26728177
26728177: 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
- 26728177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30716
- InChIKey
- GLUFZQLLDJFZKN-UHFFFAOYSA-N
- Canonical SMILES
- N=C(CSc1ccccn1)NOCc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C14H13Cl2N3OS/c15-11-4-3-5-12(16)10(11)8-20-19-13(17)9-21-14-6-1-2-7-18-14/h1-7H,8-9H2,(H2,17,19)
- Stored Murcko scaffold
- n1ccccc1SC[CH]NOCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.393
- 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 · 26728177