Molecule card · MolClass #26656
26660753
26660753: 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
- 26660753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26656
- InChIKey
- LAWHMBRQYRNJHZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=C(C)C(OCCCl)N(C1(=O))c2cc(O)c(cc2(F))Cl
- Standard InChI
- InChI=1S/C14H14Cl2FNO3/c1-7-8(2)14(21-4-3-15)18(13(7)20)11-6-12(19)9(16)5-10(11)17/h5-6,14,19H,3-4H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.709
- 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 · 26660753