Molecule card · MolClass #34604
24826594
24826594: 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
- 24826594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34604
- InChIKey
- OUQQTWMZHPEXIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC(=O)C1COc2ccccc2(O1))c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H13N3O6/c20-15(10-4-3-5-11(8-10)19(22)23)17-18-16(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H,17,20)(H,18,21)
- Stored Murcko scaffold
- O1c2ccccc2OC([CH]NN[CH]c3ccccc3)C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.136
- 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 · 24826594