Molecule card · MolClass #29106
26659447
26659447: 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
- 26659447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29106
- InChIKey
- YTRWCCLSIMWTLS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)OC(C3(c2ccccc2))[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H17NO4/c1-16(2)8-11(18)14-12(9-16)21-15(17(19)20)13(14)10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3
- Stored Murcko scaffold
- O1C2=C([CH]CCC2)C(c3ccccc3)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
- 2
- 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
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 26659447