Molecule card · MolClass #33057
26730077
26730077: 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
- 26730077Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33057
- InChIKey
- KJLIFMTXEHSVSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CSC(c1cccnc1)N3(Cc2ccc(c(c2)Cl)Cl)
- Standard InChI
- InChI=1S/C15H12Cl2N2OS/c16-12-4-3-10(6-13(12)17)8-19-14(20)9-21-15(19)11-2-1-5-18-7-11/h1-7,15H,8-9H2
- Stored Murcko scaffold
- n1cccc(c1)C2SC[CH]N2Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.242
- 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 · 26730077