Molecule card · MolClass #29801
26665396
26665396: 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
- 26665396Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29801
- InChIKey
- GKASXJNGYJWOFO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c2cc3ccccc3(cc2(n1)))Cl
- Standard InChI
- InChI=1S/C14H10ClN/c1-9-6-13(15)12-7-10-4-2-3-5-11(10)8-14(12)16-9/h2-8H,1H3
- Stored Murcko scaffold
- n1cccc2cc3ccccc3cc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.689 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.328
- 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 · 26665396