Molecule card · MolClass #35027
17510021
17510021: 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
- 17510021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35027
- InChIKey
- DSQUEWQBEMJORZ-BENRWUELSA-N
- Canonical SMILES
- COc3ccc2c(CCC(=Cc1ccco1)C2(=O))c3
- Standard InChI
- InChI=1S/C16H14O3/c1-18-13-6-7-15-11(9-13)4-5-12(16(15)17)10-14-3-2-8-19-14/h2-3,6-10H,4-5H2,1H3/b12-10-
- Stored Murcko scaffold
- o1cccc1C=C2[CH]c3ccccc3CC2
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.
- Cc1oc(cc1)C=C1CCc2ccccc2C1=O#154835
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.531
- 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 · 17510021