Molecule card · MolClass #33131
24826517
24826517: 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
- 24826517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33131
- InChIKey
- YHQNNNRQZPECDU-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C4=Nc3c(cc(c2cccc4(c23))Cl)Cl
- Standard InChI
- InChI=1S/C16H15Cl2N3/c1-20-5-7-21(8-6-20)16-11-4-2-3-10-12(17)9-13(18)15(19-16)14(10)11/h2-4,9H,5-8H2,1H3
- Stored Murcko scaffold
- N=1c2cccc3cccc(C1N4CCNCC4)c23
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.161
- 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 · 24826517