Molecule card · MolClass #33090
49643980
49643980: 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
- 49643980Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33090
- InChIKey
- MUWCBGONBZIWLP-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cccc3NC(Nc(c1)c23)c4cccc(c4Cl)Cl
- Standard InChI
- InChI=1S/C17H12Cl2N2/c18-12-7-3-6-11(16(12)19)17-20-13-8-1-4-10-5-2-9-14(21-17)15(10)13/h1-9,17,20-21H
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3cccc4cccc(N2)c43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.564
- 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 · 49643980