Molecule card · MolClass #34275
49730039
49730039: 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
- 49730039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34275
- InChIKey
- NNNLRJSOAFZPPE-UHFFFAOYSA-N
- Canonical SMILES
- CCOCc3nnc(NC(=O)COc1ccc2OCOc2(c1))s3
- Standard InChI
- InChI=1S/C14H15N3O5S/c1-2-19-7-13-16-17-14(23-13)15-12(18)6-20-9-3-4-10-11(5-9)22-8-21-10/h3-5H,2,6-8H2,1H3,(H,15,17,18)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]COc2ccc3OCOc3c2
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.
- 49733126#34256
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.579
- 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 · 49730039