Molecule card · MolClass #35174
17410027
17410027: 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
- 17410027Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35174
- InChIKey
- DHSKQXVQBJNEDH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccnc(n1)c2cccnc2)c3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C16H10Cl2N4O/c17-12-5-1-4-11(14(12)18)16(23)22-13-6-8-20-15(21-13)10-3-2-7-19-9-10/h1-9H,(H,20,21,22,23)
- Stored Murcko scaffold
- n1cccc(c1)-c2nccc(n2)N[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.449
- 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 · 17410027