Molecule card · MolClass #28288
856931
856931: 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
- 856931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28288
- InChIKey
- VBMMPUSWRUWCPR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3nc2ccccc2n4cnnc34
- Standard InChI
- InChI=1S/C14H12N6/c1-9-7-10(2)20(18-9)13-14-17-15-8-19(14)12-6-4-3-5-11(12)16-13/h3-8H,1-2H3
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)-n4nccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.638
- 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 · 856931