Molecule card · MolClass #28141
47195207
47195207: 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
- 47195207Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28141
- InChIKey
- PAEDDRLKKBJPQF-LZWSPWQCSA-N
- Canonical SMILES
- CC=Cn3ccnc3(CC(O)(c1ccccc1)c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C21H22N2O/c1-3-14-23-15-13-22-20(23)16-21(24,18-7-5-4-6-8-18)19-11-9-17(2)10-12-19/h3-15,24H,16H2,1-2H3/b14-3+
- Stored Murcko scaffold
- n1cc[nH]c1CC(c2ccccc2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.202
- 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 · 47195207