Molecule card · MolClass #33575
14743584
14743584: 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
- 14743584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33575
- InChIKey
- NCQWBXCRHFEHHX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Nc2nnc(Cc1ccc(cc1)Cl)s2
- Standard InChI
- InChI=1S/C11H10ClN3O2S/c1-17-11(16)13-10-15-14-9(18-10)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(sc1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.108
- 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 · 14743584