Molecule card · MolClass #30496
49672297
49672297: 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
- 49672297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30496
- InChIKey
- WNQJWZWTVSFGJF-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncnc3c1c2CN(CCc2s3)Cc4ccccc4
- Standard InChI
- InChI=1S/C16H15N3OS/c20-15-14-12-9-19(8-11-4-2-1-3-5-11)7-6-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CN(Cc4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.998
- 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 · 49672297