Molecule card · MolClass #33053
26660003
26660003: 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
- 26660003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33053
- InChIKey
- ZYCASFPOFAJMAJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc3c4ccccc4(Cn3(c2(C)))
- Standard InChI
- InChI=1S/C18H16N2O/c1-12-17(13-7-9-15(21-2)10-8-13)19-18-16-6-4-3-5-14(16)11-20(12)18/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- n1c(cn2c1-c3ccccc3C2)-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.
- 17511994#31398
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.322
- 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 · 26660003