Molecule card · MolClass #28453
17387192
17387192: 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
- 17387192Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28453
- InChIKey
- FWLHXNKRBGULKU-FOWTUZBSSA-N
- Canonical SMILES
- CC(C)OC2OC(O)=C(C2(=Nc1ccccc1(C)))Cl
- Standard InChI
- InChI=1S/C14H16ClNO3/c1-8(2)18-14-12(11(15)13(17)19-14)16-10-7-5-4-6-9(10)3/h4-8,14,17H,1-3H3/b16-12+
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=COC2
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
- 4
- 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
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.4
- 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 · 17387192