Molecule card · MolClass #32527
17509108
17509108: 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
- 17509108Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32527
- InChIKey
- FXSWIMAFJTWDSW-VCHYOVAHSA-N
- Canonical SMILES
- COc4cccc(C=NNc2nc1ccccc1n3cnnc23)c4
- Standard InChI
- InChI=1S/C17H14N6O/c1-24-13-6-4-5-12(9-13)10-18-21-16-17-22-19-11-23(17)15-8-3-2-7-14(15)20-16/h2-11H,1H3,(H,20,21)/b18-10+
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NN=Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.314
- 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 · 17509108