Molecule card · MolClass #25952
85146424
85146424: 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
- 85146424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25952
- InChIKey
- GWLZBXPQTKXSTM-UHFFFAOYSA-N
- Canonical SMILES
- Cn4cncc4(C#Cc1ccc2C=C(OC(=O)c2(c1))C3(O)(CCCCC3))
- Standard InChI
- InChI=1S/C21H20N2O3/c1-23-14-22-13-17(23)8-6-15-5-7-16-12-19(26-20(24)18(16)11-15)21(25)9-3-2-4-10-21/h5,7,11-14,25H,2-4,9-10H2,1H3
- Stored Murcko scaffold
- C(#Cc1cnc[nH]1)c2ccc3C=C(O[CH]c3c2)C4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.723
- 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 · 85146424