Molecule card · MolClass #29935
49649785
49649785: 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
- 49649785Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29935
- InChIKey
- ONPMKHVIUVXPIA-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccccc1n2nnc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C15H14N4/c1-2-12-8-6-7-11-14(12)19-17-15(16-18-19)13-9-4-3-5-10-13/h3-11H,2H2,1H3
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.534
- 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 · 49649785