Molecule card · MolClass #27135
24811067
24811067: 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
- 24811067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27135
- InChIKey
- FFDJBIILJUKIRK-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(C)nc2c1c(c(C(=O)NN)s2)n3cccc3
- Standard InChI
- InChI=1S/C15H16N4O2S/c1-9-7-10(8-21-2)11-12(19-5-3-4-6-19)13(14(20)18-16)22-15(11)17-9/h3-7H,8,16H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- n1cccc2c1scc2-n3cccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.681
- 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 · 24811067