Molecule card · MolClass #32503
4249743
4249743: 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
- 4249743Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32503
- InChIKey
- JBPPBQNBQDIYNX-UHFFFAOYSA-N
- Canonical SMILES
- OCc2nc(CO)n(Cc1ccccc1)n2
- Standard InChI
- InChI=1S/C11H13N3O2/c15-7-10-12-11(8-16)14(13-10)6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
- Stored Murcko scaffold
- n1cnn(c1)Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.162
- 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 · 4249743