Molecule card · MolClass #31378
17408546
17408546: 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
- 17408546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31378
- InChIKey
- APYPUPVDWPBLFZ-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(NNc1ccc(cc1)Cl)c3ccc(cc3(n2))Cl
- Standard InChI
- InChI=1S/C15H11Cl2N3/c16-10-1-4-12(5-2-10)19-20-14-7-8-18-15-9-11(17)3-6-13(14)15/h1-9,19H,(H,18,20)
- Stored Murcko scaffold
- n1ccc(NNc2ccccc2)c3ccccc13
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.
- 17406718#48018
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.063
- 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 · 17408546