Molecule card · MolClass #32517
47196045
47196045: 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
- 47196045Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32517
- InChIKey
- LGOBXVNKDRLIAO-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccnc1Sc2ccccc2
- Standard InChI
- InChI=1S/C13H13NOS/c1-2-15-12-9-6-10-14-13(12)16-11-7-4-3-5-8-11/h3-10H,2H2,1H3
- Stored Murcko scaffold
- n1ccccc1Sc2ccccc2
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.
- 47194831#30354
- 17385792#42096
- BTB 06254#80843
- BTB 09155#80857
- RF 00662#81152
- SPB 05119#81401
- Nc1ccc(Sc2cc(Cl)ccc2Cl)nc1#154283
- Cc1ccc(Sc2ncccc2C(=O)NCC(O)=O)cc1#154303
- [O-][N+](=O)c1cc(ccc1Sc1ccccn1)C(C)=O#154557
- [O-][N+](=O)c1c(C)nc(Sc2ccc(C)cc2)c(C#N)c1C#154725
- COC(=O)c1cccnc1Sc1ccc(C)cc1#154788
- CCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N#154942
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.392
- 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 · 47196045