Molecule card · MolClass #26359
47200817
47200817: 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
- 47200817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26359
- InChIKey
- GGRWZBVSUZZMKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C[N+]([O-])=C(c1ccccc1)c3cc(ccc3(N2))Cl
- Standard InChI
- InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)C2=[NH+]C[CH]Nc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.008
- 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 · 47200817