Molecule card · MolClass #31862
26663633
26663633: 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
- 26663633Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31862
- InChIKey
- PAHAEQHYHDDWHL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N3c4ccccc4(C=C2C(=O)N(C)C(=O)N=C23)
- Standard InChI
- InChI=1S/C20H17N3O2/c1-12-8-9-13(2)17(10-12)23-16-7-5-4-6-14(16)11-15-18(23)21-20(25)22(3)19(15)24/h4-11H,1-3H3
- Stored Murcko scaffold
- n1cnc2c(c1)=Cc3ccccc3N2c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.677
- 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 · 26663633