Molecule card · MolClass #32207
7973027
7973027: 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
- 7973027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32207
- InChIKey
- NIGHNDZWHMYZDR-FZSIALSZSA-N
- Canonical SMILES
- c1cc(ccc1C=NC34(CN2CN(CN(C2)C3)C4))Cl
- Standard InChI
- InChI=1S/C14H17ClN4/c15-13-3-1-12(2-4-13)5-16-14-6-17-9-18(7-14)11-19(8-14)10-17/h1-5H,6-11H2/b16-5+
- Stored Murcko scaffold
- N(=Cc1ccccc1)C23CN4CN(CN(C4)C2)C3
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.
- 861016#42477
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
- 22.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.678
- 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 · 7973027