Molecule card · MolClass #32326
49672276
49672276: 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
- 49672276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32326
- InChIKey
- SSHPBKHRMZJGAB-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)N(c1ccc(cc1)Cl)C(C)(O)CC2(C)(C)
- Standard InChI
- InChI=1S/C14H19ClN2O2/c1-13(2)9-14(3,19)17(12(18)16(13)4)11-7-5-10(15)6-8-11/h5-8,19H,9H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]N(c2ccccc2)CCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.766 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 49672276