Molecule card · MolClass #32844
49674925
49674925: 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
- 49674925Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32844
- InChIKey
- AWHOUECFNCVQJN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN(C)c2ncnc1c2(ccs1))c(OC)c3(OC)
- Standard InChI
- InChI=1S/C17H19N3O3S/c1-20(16-12-7-8-24-17(12)19-10-18-16)9-11-5-6-13(21-2)15(23-4)14(11)22-3/h5-8,10H,9H2,1-4H3
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3ccsc13
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
- 3
- 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
- 84.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.717
- 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 · 49674925