Molecule card · MolClass #33145
22405370
22405370: 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
- 22405370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33145
- InChIKey
- WOLZDOSHEBBZBR-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(N)c2c3(nc(N)c(C#N)c2(c1ccc(cc1)Cl))
- Standard InChI
- InChI=1S/C14H11ClN6/c1-21-14-11(13(18)20-21)10(9(6-16)12(17)19-14)7-2-4-8(15)5-3-7/h2-5H,1H3,(H2,17,19)(H2,18,20)
- Stored Murcko scaffold
- n1cc2c(nccc2-c3ccccc3)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.133
- 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 · 22405370