Molecule card · MolClass #34299
49719290
49719290: 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
- 49719290Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34299
- InChIKey
- ZPEPEYBWTJKEJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1c(C)c(oc1c(c2)Cl)C(=O)NCC(C)(C)N3CCOCC3
- Standard InChI
- InChI=1S/C19H25ClN2O3/c1-12-9-14-13(2)16(25-17(14)15(20)10-12)18(23)21-11-19(3,4)22-5-7-24-8-6-22/h9-10H,5-8,11H2,1-4H3,(H,21,23)
- Stored Murcko scaffold
- o1c([CH]NCCN2CCOCC2)cc3ccccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.867 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.053
- 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 · 49719290