Molecule card · MolClass #30839
47194829
47194829: 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
- 47194829Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30839
- InChIKey
- DBIRLLRWCKHXIP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccnc2(Oc1ncccc1(N))
- Standard InChI
- InChI=1S/C11H11N3O/c1-8-4-2-6-13-10(8)15-11-9(12)5-3-7-14-11/h2-7H,12H2,1H3
- Stored Murcko scaffold
- n1ccccc1Oc2ncccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.864
- 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 · 47194829