Molecule card · MolClass #35071
17506984
17506984: 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
- 17506984Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35071
- InChIKey
- AHBSUJXKRKWNBN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc3nc(Nc2ccccc2)nc(n3)Cl
- Standard InChI
- InChI=1S/C15H12ClN5/c16-13-19-14(17-11-7-3-1-4-8-11)21-15(20-13)18-12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20,21)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.743 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.49
- 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 · 17506984