Molecule card · MolClass #28275
49673167
49673167: 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
- 49673167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28275
- InChIKey
- PGKKKDDWZAYPKK-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=NN(Cc1ccc(c(c1)Cl)Cl)c3ccccc23
- Standard InChI
- InChI=1S/C15H10Cl2N2O/c16-12-6-5-10(7-13(12)17)9-19-14-4-2-1-3-11(14)15(20)8-18-19/h1-8H,9H2
- Stored Murcko scaffold
- N1=C[CH]c2ccccc2N1Cc3ccccc3
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
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.521
- 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 · 49673167