Molecule card · MolClass #30210
17401248
17401248: 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
- 17401248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30210
- InChIKey
- PSHIZSPLVDHZNW-CIAFOILYSA-N
- Canonical SMILES
- Cc1cccc(C)c1n2nnnc2C(C)(C)N=Cc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H20ClN5/c1-13-6-5-7-14(2)17(13)25-18(22-23-24-25)19(3,4)21-12-15-8-10-16(20)11-9-15/h5-12H,1-4H3/b21-12+
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CN=Cc3ccccc3
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.
- 17401454#48785
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.276
- 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 · 17401248