Molecule card · MolClass #30080
14733856
14733856: 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
- 14733856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30080
- InChIKey
- NAWUVGVTDMMZCQ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(Nc1ccccc1Cl)c(nc2[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9ClN4O5/c1-22-10-6-9(14-8-5-3-2-4-7(8)13)11(16(18)19)15-12(10)17(20)21/h2-6,14H,1H3
- Stored Murcko scaffold
- n1cccc(c1)Nc2ccccc2
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
- 2
- 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
- 120.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.617
- 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 · 14733856