Molecule card · MolClass #27217
7971708
7971708: 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
- 7971708Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27217
- InChIKey
- ZESPONNXHQZYQL-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CSC3=NC=C(C(=O)Nc1ccccc1Cl)C(=O)N23
- Standard InChI
- InChI=1S/C14H10ClN3O2S/c1-8-7-21-14-16-6-9(13(20)18(8)14)12(19)17-11-5-3-2-4-10(11)15/h2-7H,1H3,(H,17,19)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C=CSC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.642
- 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 · 7971708