Molecule card · MolClass #28520
49649329
49649329: 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
- 49649329Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28520
- InChIKey
- QEARQDGPGVQTCA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(O)nc2c3(cnn2(C(C)c1ccccc1))
- Standard InChI
- InChI=1S/C15H15N3O/c1-10-8-14(19)17-15-13(10)9-16-18(15)11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,17,19)
- Stored Murcko scaffold
- n1cccc2cnn(c12)Cc3ccccc3
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.
- 4261435#48335
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
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · 49649329