Molecule card · MolClass #29219
14746567
14746567: 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
- 14746567Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29219
- InChIKey
- ZSEIMZSMSMFFDI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3c4c(C)noc4(N=C2CC(C)(C)CC(O)=C23)
- Standard InChI
- InChI=1S/C20H22N2O2/c1-11-5-7-13(8-6-11)17-16-12(2)22-24-19(16)21-14-9-20(3,4)10-15(23)18(14)17/h5-8,17,23H,9-10H2,1-4H3
- Stored Murcko scaffold
- n1oc2N=C3C(=CCCC3)C(c4ccccc4)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.
- 16952431#43797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 58.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.336
- 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 · 14746567