Molecule card · MolClass #32276
47195851
47195851: 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
- 47195851Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32276
- InChIKey
- ADZWPLBRSZUUJP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2Cc3cc(O)c(O)cc3(CN2)
- Standard InChI
- InChI=1S/C16H17NO2/c1-10-2-4-11(5-3-10)14-6-12-7-15(18)16(19)8-13(12)9-17-14/h2-5,7-8,14,17-19H,6,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2NCc3ccccc3C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 47195851