Molecule card · MolClass #27985
17409692
17409692: 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
- 17409692Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27985
- InChIKey
- CBIBZRVAHFLFBP-VXLYETTFSA-N
- Canonical SMILES
- CC(=NOCc1cccc(c1Cl)Cl)c2ccc(CC#N)s2
- Standard InChI
- InChI=1S/C15H12Cl2N2OS/c1-10(14-6-5-12(21-14)7-8-18)19-20-9-11-3-2-4-13(16)15(11)17/h2-6H,7,9H2,1H3/b19-10+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2sccc2
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.
- 26727559#31294
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.916
- 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 · 17409692