Molecule card · MolClass #31362
17386365
17386365: 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
- 17386365Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31362
- InChIKey
- JFAGOPWCRXBSAO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cnn(c1(C))c3nc2c(C)cccc2s3
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-8-5-4-6-11-12(8)16-14(20-11)17-9(2)10(7-15-17)13(18)19-3/h4-7H,1-3H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3s2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.388
- 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 · 17386365