Molecule card · MolClass #32059
17506290
17506290: 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
- 17506290Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32059
- InChIKey
- ZOUZBYNFKZTCNL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N3C(C)c1ccccc1C(C)(C)CC23(CCCCC2)
- Standard InChI
- InChI=1S/C20H29NO/c1-15-17-10-6-7-11-18(17)19(3,4)14-20(21(15)16(2)22)12-8-5-9-13-20/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3
- Stored Murcko scaffold
- [N]1Cc2ccccc2CCC13CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.03
- 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 · 17506290