Molecule card · MolClass #33440
26660752
26660752: 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
- 26660752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33440
- InChIKey
- QBBFQBPTZNVWQY-VOTSOKGWSA-N
- Canonical SMILES
- Cn2c(C=CC(=O)c1ccccc1(O))ncc2Cl
- Standard InChI
- InChI=1S/C13H11ClN2O2/c1-16-12(14)8-15-13(16)7-6-11(18)9-4-2-3-5-10(9)17/h2-8,17H,1H3/b7-6+
- Stored Murcko scaffold
- n1cc[nH]c1C=C[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.692 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- 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 · 26660752