Molecule card · MolClass #30441
863195
863195: 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
- 863195Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30441
- InChIKey
- WNZRCEWKKLZFBQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(NCc1ccco1)c4oc2ccccc2c4(n3)
- Standard InChI
- InChI=1S/C16H13N3O2/c1-10-18-14-12-6-2-3-7-13(12)21-15(14)16(19-10)17-9-11-5-4-8-20-11/h2-8H,9H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1NCc4occc4
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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 · 863195