Molecule card · MolClass #32801
24779125
24779125: 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
- 24779125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32801
- InChIKey
- JRVWTQXWMBAVPB-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc(O)c(c1ccc(cc1)Cl)c(n2)Cl
- Standard InChI
- InChI=1S/C11H7Cl2NO2/c12-7-3-1-6(2-4-7)10-8(15)5-9(16)14-11(10)13/h1-5H,(H2,14,15,16)
- Stored Murcko scaffold
- n1cccc(c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.085 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.959
- 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 · 24779125