Molecule card · MolClass #33068
7973345
7973345: 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
- 7973345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33068
- InChIKey
- PEGLBLPCSHFSJR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3OC(=Nc2c3(cnn2(c1ccccc1)))c4cccs4
- Standard InChI
- InChI=1S/C15H9N3O2S/c19-15-11-9-16-18(10-5-2-1-3-6-10)13(11)17-14(20-15)12-7-4-8-21-12/h1-9H
- Stored Murcko scaffold
- n1cc2[CH]OC(=Nc2n1-c3ccccc3)c4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.072
- 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 · 7973345