Molecule card · MolClass #27774
3714970
3714970: 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
- 3714970Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27774
- InChIKey
- KAMYGEKAZCJHDX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2ncn(c2(cc1(C)))c4nnnn4(c3ccccc3)
- Standard InChI
- InChI=1S/C16H14N6/c1-11-8-14-15(9-12(11)2)21(10-17-14)16-18-19-20-22(16)13-6-4-3-5-7-13/h3-10H,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)-n3cnc4ccccc43
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.
- 4264127#36448
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.307
- 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 · 3714970