Molecule card · MolClass #29220
26660451
26660451: 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
- 26660451Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29220
- InChIKey
- UTGYZGNKOLFHAP-HEHNFIMWSA-N
- Canonical SMILES
- CC2=CC(C)(C)N4C(=O)C(=Nc1ccc(O)cc1)c3cccc2c34
- Standard InChI
- InChI=1S/C20H18N2O2/c1-12-11-20(2,3)22-18-15(12)5-4-6-16(18)17(19(22)24)21-13-7-9-14(23)10-8-13/h4-11,23H,1-3H3/b21-17+
- Stored Murcko scaffold
- N(c1ccccc1)=C2[CH]N3c4c(cccc24)C=CC3
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.
- 17505871#48489
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
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.297
- 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 · 26660451