Molecule card · MolClass #31367
49642002
49642002: 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
- 49642002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31367
- InChIKey
- OQBRTHBIIDKDAU-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(nc(C)nc1s2)Nc3ccccc3(O)
- Standard InChI
- InChI=1S/C15H15N3OS/c1-3-10-8-11-14(16-9(2)17-15(11)20-10)18-12-6-4-5-7-13(12)19/h4-8,19H,3H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)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.
- 1632793#13207
- 1432230#13565
- 1272557#14755
- 1124687#15111
- 1973973#15349
- 1977948#16329
- Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C#151499
- CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C#151735
- CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C#151738
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.975
- 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 · 49642002