Molecule card · MolClass #29701
859254
859254: 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
- 859254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29701
- InChIKey
- RNLIIFJCSRVMAO-LUAWRHEFSA-N
- Canonical SMILES
- C[N+]([O-])=C1Cc2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C10H9NO2/c1-11(13)9-6-7-4-2-3-5-8(7)10(9)12/h2-5H,6H2,1H3/b11-9-
- Stored Murcko scaffold
- c1ccc2c(c1)[CH][CH]C2
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.
- 24785014#46753
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.055
- 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 · 859254