Molecule card · MolClass #34197
56316816
56316816: 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
- 56316816Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34197
- InChIKey
- QPHCYMCCARYUNH-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(cc1Cl)C3=NCCn4nc2ccccc2c34)Cl
- Standard InChI
- InChI=1S/C16H12Cl2N4/c17-11-7-9(8-12(18)14(11)19)15-16-10-3-1-2-4-13(10)21-22(16)6-5-20-15/h1-4,7-8H,5-6,19H2
- Stored Murcko scaffold
- n1c2ccccc2c3C(=NCCn13)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.594
- 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 · 56316816