Molecule card · MolClass #31291
17411510
17411510: 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
- 17411510Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31291
- InChIKey
- YTESSBCNMNDZIN-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nnc(o1)c4cc3CCc2ccccc2c3s4
- Standard InChI
- InChI=1S/C15H12N2OS2/c1-19-15-17-16-14(18-15)12-8-10-7-6-9-4-2-3-5-11(9)13(10)20-12/h2-5,8H,6-7H2,1H3
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3-c4ccccc4CCc3c2
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.
- 17411500#50972
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.831
- 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 · 17411510