Molecule card · MolClass #28508
22400801
22400801: 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
- 22400801Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28508
- InChIKey
- LDVFFQFWQPYFSE-SDNWHVSQSA-N
- Canonical SMILES
- O=C3OC(=Cc1ccccc1)N=C3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H11NO2/c18-16-15(13-9-5-2-6-10-13)17-14(19-16)11-12-7-3-1-4-8-12/h1-11H/b14-11+
- Stored Murcko scaffold
- N=1C(O[CH]C1c2ccccc2)=Cc3ccccc3
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
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.53
- 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 · 22400801