Molecule card · MolClass #33690
17509709
17509709: 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
- 17509709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33690
- InChIKey
- ADYGQZABBNLBKV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3nc(CC(=O)NCc1ccccc1Cl)nc3(n2)
- Standard InChI
- InChI=1S/C16H16ClN5O/c1-10-7-11(2)22-16(19-10)20-14(21-22)8-15(23)18-9-12-5-3-4-6-13(12)17/h3-7H,8-9H2,1-2H3,(H,18,23)
- Stored Murcko scaffold
- n1cccn2nc(nc12)C[CH]NCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.185
- 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 · 17509709