Molecule card · MolClass #28555
7973414
7973414: 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
- 7973414Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28555
- InChIKey
- LRQOVIQEWUSODA-XFFZJAGNSA-N
- Canonical SMILES
- ON=C(c1ccccc1)c2noc(O)n2
- Standard InChI
- InChI=1S/C9H7N3O3/c13-9-10-8(12-15-9)7(11-14)6-4-2-1-3-5-6/h1-5,14H,(H,10,12,13)/b11-7-
- Stored Murcko scaffold
- n1ocnc1[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.094
- 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 · 7973414