Molecule card · MolClass #28783
4250754
4250754: 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
- 4250754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28783
- InChIKey
- RAVUISSMRVQVMP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSCc2cnn(c1ccccc1)c2n3cccc3
- Standard InChI
- InChI=1S/C16H15N3O2S/c20-15(21)12-22-11-13-10-17-19(14-6-2-1-3-7-14)16(13)18-8-4-5-9-18/h1-10H,11-12H2,(H,20,21)
- Stored Murcko scaffold
- n1ccc(-n2cccc2)n1-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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.128
- 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 · 4250754