Molecule card · MolClass #30033
856232
856232: 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
- 856232Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30033
- InChIKey
- ZGGNIJBQHUGZMV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=C(N)c2ccccc2(CC1(C(C)C))
- Standard InChI
- InChI=1S/C16H21NO2/c1-4-19-16(18)14-13(10(2)3)9-11-7-5-6-8-12(11)15(14)17/h5-8,10,13H,4,9,17H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)C=CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.239
- 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 · 856232