Molecule card · MolClass #33325
17402835
17402835: 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
- 17402835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33325
- InChIKey
- GZYNUPOCEUDFFT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c1ccccc1Cl)c2C(=O)N3CCN=C(C=C3)C(F)(F)Cl
- Standard InChI
- InChI=1S/C17H13Cl2F2N3O2/c1-10-14(15(23-26-10)11-4-2-3-5-12(11)18)16(25)24-8-6-13(17(19,20)21)22-7-9-24/h2-6,8H,7,9H2,1H3
- Stored Murcko scaffold
- n1occ([CH]N2C=CC=NCC2)c1-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.846
- 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 · 17402835