Molecule card · MolClass #32796
87334208
87334208: 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
- 87334208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32796
- InChIKey
- YEPDVZFULKYTTH-YUBNGQEKSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC2CC3CCCC(=O)N4CCC(C2)C34
- Standard InChI
- InChI=1S/C20H28N2O2/c1-24-18-7-5-14(6-8-18)13-21-17-11-15-3-2-4-19(23)22-10-9-16(12-17)20(15)22/h5-8,15-17,20-21H,2-4,9-13H2,1H3/t15-,16+,17?,20-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CNC2CC3CCN4[CH]CCCC(C2)C43
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
- 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
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 87334208