Molecule card · MolClass #30190
26725558
26725558: 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
- 26725558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30190
- InChIKey
- QNAJKBNKOMOVAK-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC(=NO1)c2c(cccc2Cl)Cl)c3nnc(o3)c4ccncc4
- Standard InChI
- InChI=1S/C17H12Cl2N4O2/c1-17(16-22-21-15(24-16)10-5-7-20-8-6-10)9-13(23-25-17)14-11(18)3-2-4-12(14)19/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1nc(oc1-c2ccncc2)C3ON=C(c4ccccc4)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.152
- 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 · 26725558