Molecule card · MolClass #30508
26661573
26661573: 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
- 26661573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30508
- InChIKey
- DJVGZRVVPBXHSA-VGOFMYFVSA-N
- Canonical SMILES
- OC=2CCCC=2(C=Nc1ccc(c(c1)[N+](=O)[O-])Cl)
- Standard InChI
- InChI=1S/C12H11ClN2O3/c13-10-5-4-9(6-11(10)15(17)18)14-7-8-2-1-3-12(8)16/h4-7,16H,1-3H2/b14-7+
- Stored Murcko scaffold
- N(=CC1=CCCC1)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.
- 857236#26526
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.353
- 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 · 26661573