Molecule card · MolClass #34790
22416421
22416421: 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
- 22416421Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34790
- InChIKey
- BIBDYAALJDIPSA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1cnccn1)c2ccccc2Cl
- Standard InChI
- InChI=1S/C13H9ClN2O3/c14-10-4-2-1-3-9(10)12(17)8-19-13(18)11-7-15-5-6-16-11/h1-7H,8H2
- Stored Murcko scaffold
- n1ccnc(c1)[CH]OC[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.676 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · 22416421