Molecule card · MolClass #31878
26730879
26730879: 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
- 26730879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31878
- InChIKey
- BJLLGUVEBJGRQK-HYARGMPZSA-N
- Canonical SMILES
- CCCCC#Cc1cncc(c1)C(=O)NN=Cc2cccc(c2)OC
- Standard InChI
- InChI=1S/C20H21N3O2/c1-3-4-5-6-8-16-11-18(15-21-13-16)20(24)23-22-14-17-9-7-10-19(12-17)25-2/h7,9-15H,3-5H2,1-2H3,(H,23,24)/b22-14+
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN=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.
- 17507801#44106
- Clc1ccccc1C=NNC(=O)c1cccnc1#154150
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.356
- 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 · 26730879