Molecule card · MolClass #35008
17512209
17512209: 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
- 17512209Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35008
- InChIKey
- QOKLTGHAMYYFTH-YBFXNURJSA-N
- Canonical SMILES
- Cc2cc(C(=O)NN=Cc1cccc(c1)[N+](=O)[O-])c3ccccc3(n2)
- Standard InChI
- InChI=1S/C18H14N4O3/c1-12-9-16(15-7-2-3-8-17(15)20-12)18(23)21-19-11-13-5-4-6-14(10-13)22(24)25/h2-11H,1H3,(H,21,23)/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccnc3ccccc32
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
- 4
- 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
- 97.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.304
- 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 · 17512209