Molecule card · MolClass #30498
49676838
49676838: 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
- 49676838Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30498
- InChIKey
- CIYWXCIJGGZEPL-DEDYPNTBSA-N
- Canonical SMILES
- Oc3ccc(C=NN(c1ccccc1)c2ccccc2)c(O)c3(O)
- Standard InChI
- InChI=1S/C19H16N2O3/c22-17-12-11-14(18(23)19(17)24)13-20-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,22-24H/b20-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N(c2ccccc2)c3ccccc3
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.
- 22410656#48275
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.684
- 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 · 49676838