Molecule card · MolClass #29445
17517153
17517153: 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
- 17517153Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29445
- InChIKey
- XAXVLCUBBKMCJX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c3nc(c(cc23)C(=O)O)Cl
- Standard InChI
- InChI=1S/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20)
- Stored Murcko scaffold
- n1cccc2cnn(-c3ccccc3)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.502
- 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 · 17517153