Molecule card · MolClass #34686
24794827
24794827: 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
- 24794827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34686
- InChIKey
- RFUQXKAMMYOFQW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)C3C1C(=NN3(Cc2ccccc2))c4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H14N4O4/c23-17-14-15(12-6-8-13(9-7-12)22(25)26)20-21(16(14)18(24)19-17)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2,(H,19,23,24)
- Stored Murcko scaffold
- N1=C(c2ccccc2)C3[CH]N[CH]C3N1Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.199
- 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 · 24794827