Molecule card · MolClass #33796
49648966
49648966: 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
- 49648966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33796
- InChIKey
- RWIRDVCDERGSSD-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(cc1(C(=O)C(Cl)(Cl)Cl))C(=O)c2ccccc2(C(=O)O)
- Standard InChI
- InChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cc[nH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 76.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.21
- 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 · 49648966