Molecule card · MolClass #32209
49668217
49668217: 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
- 49668217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32209
- InChIKey
- ZBGODVZFZBFQJW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3OC(=O)C=C(Cn1ccnc1)c3(cc2(O))
- Standard InChI
- InChI=1S/C14H12N2O3/c1-9-4-13-11(6-12(9)17)10(5-14(18)19-13)7-16-3-2-15-8-16/h2-6,8,17H,7H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CC2=C[CH]Oc3ccccc32
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.
- 865736#42307
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.503
- 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 · 49668217