Molecule card · MolClass #33114
24822116
24822116: 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
- 24822116Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33114
- InChIKey
- FQRSRRCCNFUWDY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c2OC(C)(C)C(c12)N3CCCCC3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H22N2O3/c1-11-7-8-12(18(19)20)14-13(11)15(16(2,3)21-14)17-9-5-4-6-10-17/h7-8,15H,4-6,9-10H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2C(N3CCCCC3)C1
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
- 1
- 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
- 55.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.651
- 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 · 24822116