Molecule card · MolClass #34684
24795920
24795920: 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
- 24795920Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34684
- InChIKey
- VYYRJRNEADYZKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1[N+](=O)[O-])Nc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C15H12N2O5/c18-15(7-10-3-1-2-4-12(10)17(19)20)16-11-5-6-13-14(8-11)22-9-21-13/h1-6,8H,7,9H2,(H,16,18)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N[CH]Cc3ccccc3
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
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.186
- 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 · 24795920