Molecule card · MolClass #32275
14729998
14729998: 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
- 14729998Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32275
- InChIKey
- CKXLDTVCXCLZQJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)ncc3(C(=O)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C15H11ClN2O/c1-10-6-7-18-13(9-17-14(18)8-10)15(19)11-2-4-12(16)5-3-11/h2-9H,1H3
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)n3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.311
- 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 · 14729998