Molecule card · MolClass #34453
49826053
49826053: 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
- 49826053Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34453
- InChIKey
- OXZPHYWXQKNMSW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(C)NC(=O)c3c(C)onc3(c2ccccc2)
- Standard InChI
- InChI=1S/C21H22N2O2/c1-13-10-11-18(12-14(13)2)15(3)22-21(24)19-16(4)25-23-20(19)17-8-6-5-7-9-17/h5-12,15H,1-4H3,(H,22,24)
- Stored Murcko scaffold
- n1occ([CH]NCc2ccccc2)c1-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
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.271
- 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 · 49826053