Molecule card · MolClass #30087
14719263
14719263: 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
- 14719263Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30087
- InChIKey
- AYKRBHXROXLXNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Cl)OCc2ccc(o2)C(=O)n3cccn3
- Standard InChI
- InChI=1S/C16H13ClN2O3/c1-11-9-12(3-5-14(11)17)21-10-13-4-6-15(22-13)16(20)19-8-2-7-18-19/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1cccn1[CH]c2oc(cc2)COc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.74 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.259
- 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 · 14719263