Molecule card · MolClass #33656
26664614
26664614: 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
- 26664614Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33656
- InChIKey
- JNVZAWDDMSGDQY-OMCISZLKSA-N
- Canonical SMILES
- Cc2ncc(CN=Cc1ccc(cc1)Cl)c(N)n2
- Standard InChI
- InChI=1S/C13H13ClN4/c1-9-17-8-11(13(15)18-9)7-16-6-10-2-4-12(14)5-3-10/h2-6,8H,7H2,1H3,(H2,15,17,18)/b16-6+
- Stored Murcko scaffold
- n1cncc(c1)CN=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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.845
- 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 · 26664614