Molecule card · MolClass #26186
7972233
7972233: 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
- 7972233Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26186
- InChIKey
- BNVIBFNEZSQZCF-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1C=C(C=C(Cl)Cl)OC(=O)C=1(C)
- Standard InChI
- InChI=1S/C10H10Cl2O2/c1-3-7-4-8(5-9(11)12)14-10(13)6(7)2/h4-5H,3H2,1-2H3
- Stored Murcko scaffold
- O1C=CC=C[CH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.091 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.076
- 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 · 7972233