Molecule card · MolClass #30869
24824351
24824351: 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
- 24824351Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30869
- InChIKey
- QAJHCOQZCAFELD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CNC(N1N=CN=C1(N))=S
- Standard InChI
- InChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-6(8)10-4-11-12/h4H,2-3H2,1H3,(H,9,15)(H2,8,10,11)
- Stored Murcko scaffold
- [N]1N=CN=C1
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.
- 26664635#26332
- 24819839#39070
- Nc1ncn(n1)C(O)=O#152028
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.436
- 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 · 24824351