Molecule card · MolClass #28613
14730965
14730965: 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
- 14730965Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28613
- InChIKey
- WBZVRWMIDKNGRM-JCMHNJIXSA-N
- Canonical SMILES
- CCCC(=NCc1ccccc1)C=2C(=O)CC(C)(C)C(C(=O)OC)C=2(O)
- Standard InChI
- InChI=1S/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15-
- Stored Murcko scaffold
- N(=CC1=CCCC[CH]1)Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.396
- 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 · 14730965