Molecule card · MolClass #30643
24809905
24809905: 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
- 24809905Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30643
- InChIKey
- RWEKGHITSFBQQL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c3c(C)ccs3
- Standard InChI
- InChI=1S/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3
- Stored Murcko scaffold
- O1C=CC(c2sccc2)C=3[CH]CCCC13
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.
- 1973957#16211
- 22414017#32055
- 24804384#39718
- COC(=O)C1C(c2sccc2)C2C(=O)CCCC=2OC=1N#151117
- CCOC(=O)C1C(c2sc(C)c(Br)c2)C2C(=O)CCCC=2OC=1N#153582
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.171
- 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 · 24809905