Molecule card · MolClass #33107
17412844
17412844: 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
- 17412844Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33107
- InChIKey
- KEIAOISRJDRXMT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc2nc1ccc(cc1c(n2)c3ccccc3)Cl
- Standard InChI
- InChI=1S/C17H13ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h2-9,11H,1,10H2
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.916
- 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 · 17412844