Molecule card · MolClass #31428
49666025
49666025: 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
- 49666025Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31428
- InChIKey
- FTRQKNOKNVOAOI-UHFFFAOYSA-N
- Canonical SMILES
- OC2(ON=C(c1ccccc1)C2(Cl)Cl)(c3ccccc3)
- Standard InChI
- InChI=1S/C15H11Cl2NO2/c16-14(17)13(11-7-3-1-4-8-11)18-20-15(14,19)12-9-5-2-6-10-12/h1-10,19H
- Stored Murcko scaffold
- N=1OC(c2ccccc2)CC1c3ccccc3
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.
- 47198825#30506
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.884
- 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 · 49666025