Molecule card · MolClass #30860
49724850
49724850: 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
- 49724850Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30860
- InChIKey
- XPFHFTPNAXKQRO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc(CSc2ncnc1c2(ccs1))oc3(C)
- Standard InChI
- InChI=1S/C14H12N2O3S2/c1-8-11(14(17)18-2)5-9(19-8)6-21-13-10-3-4-20-12(10)15-7-16-13/h3-5,7H,6H2,1-2H3
- Stored Murcko scaffold
- n1cnc(SCc2occc2)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.
- 717861#10737
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.656
- 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 · 49724850