Molecule card · MolClass #34746
26663744
26663744: 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
- 26663744Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34746
- InChIKey
- QQAJYNGNBJIZPR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1c2cccc(c2)c3ccccc3
- Standard InChI
- InChI=1S/C16H11NO2/c18-15-9-10-16(19)17(15)14-8-4-7-13(11-14)12-5-2-1-3-6-12/h1-11H
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc(c2)-n3cccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.972
- 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 · 26663744