Molecule card · MolClass #27207
17409501
17409501: 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
- 17409501Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27207
- InChIKey
- CFGPYJKNIUPURR-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cn2cc(nc12)c3ccc(Br)s3)Cl
- Standard InChI
- InChI=1S/C11H6BrClN2S/c12-10-3-2-9(16-10)8-6-15-5-7(13)1-4-11(15)14-8/h1-6H
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3sccc3
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.
- 1919227#13317
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.444
- 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 · 17409501