Molecule card · MolClass #26039
24802829
24802829: 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
- 24802829Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26039
- InChIKey
- FJDHGEBYIWEQTG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2C(C)CC(C)(C)N3C(=O)C(=O)c(c1(C))c23
- Standard InChI
- InChI=1S/C16H19NO2/c1-8-6-11-9(2)7-16(4,5)17-13(11)12(10(8)3)14(18)15(17)19/h6,9H,7H2,1-5H3
- Stored Murcko scaffold
- c1cc2ccn3c2c(c1)CCC3
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
- 3
- 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
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.186
- 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 · 24802829