Molecule card · MolClass #30450
51086213
51086213: 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
- 51086213Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30450
- InChIKey
- QAOGVIXVRZQTLV-UHFFFAOYSA-N
- Canonical SMILES
- NN1C(=O)C=NN=C1SCC(=O)Nc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C11H9Cl2N5O2S/c12-6-2-1-3-7(13)10(6)16-8(19)5-21-11-17-15-4-9(20)18(11)14/h1-4H,5,14H2,(H,16,19)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]Nc2ccccc2
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
- 7
- 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
- 125.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 51086213