Molecule card · MolClass #33944
24811651
24811651: 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
- 24811651Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33944
- InChIKey
- DAQGZPWYNLADRK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n1nnnc1SCC(=O)Nc2nn(nc2(C(N)=O))c3ccccc3
- Standard InChI
- InChI=1S/C16H19N9O2S/c1-16(2,3)24-15(19-22-23-24)28-9-11(26)18-14-12(13(17)27)20-25(21-14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,17,27)(H,18,21,26)
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH]Nc2nn(nc2)-c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.8
- 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 · 24811651