Molecule card · MolClass #30179
24823402
24823402: 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
- 24823402Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30179
- InChIKey
- VLRJULOEJLGVGG-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncc(c(O)n1)N2C(=O)c3cccc(c3(C2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H6N4O6/c17-9-7(4-13-12(20)14-9)15-10(18)5-2-1-3-6(16(21)22)8(5)11(15)19/h1-4H,(H2,13,14,17,20)
- Stored Murcko scaffold
- n1cncc(c1)-n2cc3ccccc3c2
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
- 7
- 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
- 146.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.943
- 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 · 24823402