Molecule card · MolClass #32883
26731908
26731908: 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
- 26731908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32883
- InChIKey
- RXDMFYLYZSBZAQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)c4nc(C)c(C2(C)(CC(=NO2)c3cccnc3))s4
- Standard InChI
- InChI=1S/C21H20N4O3S/c1-13-18(21(2)11-17(25-28-21)14-5-4-10-22-12-14)29-20(23-13)19(26)24-15-6-8-16(27-3)9-7-15/h4-10,12H,11H2,1-3H3,(H,24,26)
- Stored Murcko scaffold
- n1cccc(c1)C2=NOC(c3sc(nc3)[CH]Nc4ccccc4)C2
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 26731908