Molecule card · MolClass #33243
22414269
22414269: 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
- 22414269Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33243
- InChIKey
- CAPLTXKTKMPKED-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nccnc2Cl
- Standard InChI
- InChI=1S/C10H7ClN2/c11-10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-7H
- Stored Murcko scaffold
- n1ccnc(c1)-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 190.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.258
- 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 · 22414269