Molecule card · MolClass #26608
26665257
26665257: 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
- 26665257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26608
- InChIKey
- TWIGDZGBHDQKOR-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c(cc(cc1Cl)Cl)C3Nc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C17H12Cl2N2O/c18-10-8-11(17(22)12(19)9-10)16-15-6-3-7-21(15)14-5-2-1-4-13(14)20-16/h1-9,16,20,22H
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3-n4cccc42
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.
- 2809408#10337
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 37.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.44
- 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 · 26665257