Molecule card · MolClass #33038
85146742
85146742: 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
- 85146742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33038
- InChIKey
- QULLMIIVMHDNEN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3=Cc2ccccc2C(=O)N3(OC)
- Standard InChI
- InChI=1S/C17H15NO3/c1-20-14-9-7-12(8-10-14)16-11-13-5-3-4-6-15(13)17(19)18(16)21-2/h3-11H,1-2H3
- Stored Murcko scaffold
- n1cc2ccccc2cc1-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.474
- 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 · 85146742