Molecule card · MolClass #29180
85146501
85146501: 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
- 85146501Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29180
- InChIKey
- BEWKOGZISKZFFD-OAHLLOKOSA-N
- Canonical SMILES
- C=CCN2c3ccccc3(C(=O)c1cc(C#CCC(C)O)ccc12)
- Standard InChI
- InChI=1S/C21H19NO2/c1-3-13-22-19-10-5-4-9-17(19)21(24)18-14-16(11-12-20(18)22)8-6-7-15(2)23/h3-5,9-12,14-15,23H,1,7,13H2,2H3/t15-/m1/s1
- Stored Murcko scaffold
- c1ccc2Nc3ccccc3[CH]c2c1
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.
- 1915712#12795
- 24821354#46222
- CCOC(=O)C(NC(=O)CN1c2ccccc2C(=O)c2ccccc12)C(=O)OCC#151271
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.531
- 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 · 85146501