Molecule card · MolClass #35057
17507143
17507143: 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
- 17507143Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35057
- InChIKey
- WBWIWMRMTGVMTA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nc(c2ccccc2)n(Cc3ccc(cc3)Cl)n4
- Standard InChI
- InChI=1S/C21H16ClN3/c22-19-13-11-16(12-14-19)15-25-21(18-9-5-2-6-10-18)23-20(24-25)17-7-3-1-4-8-17/h1-14H,15H2
- Stored Murcko scaffold
- n1c(nn(c1-c2ccccc2)Cc3ccccc3)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.289
- 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 · 17507143