Molecule card · MolClass #26669
47196040
47196040: 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
- 47196040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26669
- InChIKey
- YROIZDMVYRRHKA-UHFFFAOYSA-N
- Canonical SMILES
- [N-]=[N+]=CC(=O)C(O)(c1ccccc1)C(c2ccccc2)Cl
- Standard InChI
- InChI=1S/C16H13ClN2O2/c17-15(12-7-3-1-4-8-12)16(21,14(20)11-19-18)13-9-5-2-6-10-13/h1-11,15,21H
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2
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.
- LOPAC 00670#75
- Hexestrol#1416
- Levopropoxyphene napsylate#1983
- 621-95-4#3949
- 13024-49-2#5307
- 123094732#25086
- 24812853#49284
- 24812850#49285
- 24812802#49286
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.74 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 47196040