Molecule card · MolClass #28422
857904
857904: 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
- 857904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28422
- InChIKey
- RWBAZXTVZIDBPZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC3(CN2CCC3(c1ccccc12))(c4ccc(C)cc4)
- Standard InChI
- InChI=1S/C20H21NO2/c1-14-7-9-16(10-8-14)20(23-15(2)22)13-21-12-11-18(20)17-5-3-4-6-19(17)21/h3-10,18H,11-13H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2CN3c4ccccc4C2CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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 · 857904