Molecule card · MolClass #30036
24824487
24824487: 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
- 24824487Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30036
- InChIKey
- RJEADPAJVSGAAR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(nc(Cc1nc(O)cs1)s2)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2OS2/c1-9-14(10-5-3-2-4-6-10)16-13(19-9)7-12-15-11(17)8-18-12/h2-6,8,17H,7H2,1H3
- Stored Murcko scaffold
- n1ccsc1Cc2nc(cs2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.379
- 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 · 24824487