Molecule card · MolClass #26082
4260189
4260189: 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
- 4260189Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26082
- InChIKey
- QCXQMNMQJYSPER-UHFFFAOYSA-N
- Canonical SMILES
- c3ccc4nc2c(CCc1nonc12)nc4(c3)
- Standard InChI
- InChI=1S/C12H8N4O/c1-2-4-8-7(3-1)13-9-5-6-10-12(11(9)14-8)16-17-15-10/h1-4H,5-6H2
- Stored Murcko scaffold
- n1onc2c1-c3nc4ccccc4nc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.07
- 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 · 4260189