Molecule card · MolClass #31808
49671390
49671390: 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
- 49671390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31808
- InChIKey
- AHQLCEQBXIBHHO-UHFFFAOYSA-N
- Canonical SMILES
- C=C(c1ccccc1(O))n2ccnc2
- Standard InChI
- InChI=1S/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2
- Stored Murcko scaffold
- n1ccn(c1)[CH]c2ccccc2
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.
- 7975096#29891
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 49671390