Molecule card · MolClass #27516
24821439
24821439: 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
- 24821439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27516
- InChIKey
- ZPFVHYAMQGDIJD-LZYBPNLTSA-N
- Canonical SMILES
- Cn2c3ccccc3(c(C=NOC(=O)C1CC1)c2Cl)
- Standard InChI
- InChI=1S/C14H13ClN2O2/c1-17-12-5-3-2-4-10(12)11(13(17)15)8-16-19-14(18)9-6-7-9/h2-5,8-9H,6-7H2,1H3/b16-8+
- Stored Murcko scaffold
- N(O[CH]C1CC1)=Cc2c[nH]c3ccccc23
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
- 1
- 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
- 43.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.719 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.639
- 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 · 24821439