Molecule card · MolClass #27519
14719362
14719362: 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
- 14719362Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27519
- InChIKey
- AKAADVKZLLNTSP-UHFFFAOYSA-N
- Canonical SMILES
- OC=2c3cccc4c1ccccc1n(C(=O)C=2Cl)c34
- Standard InChI
- InChI=1S/C15H8ClNO2/c16-12-14(18)10-6-3-5-9-8-4-1-2-7-11(8)17(13(9)10)15(12)19/h1-7,18H
- Stored Murcko scaffold
- c1ccc2c(c1)c3cccc4C=C[CH]n2c43
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.683 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.092
- 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 · 14719362