Molecule card · MolClass #32834
17412513
17412513: 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
- 17412513Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32834
- InChIKey
- QGHJGOPNFRNBTB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c(cc(cc1Cl)Cl)C(C#Cc2ccccc2)N3CCOCC3
- Standard InChI
- InChI=1S/C19H17Cl2NO2/c20-15-12-16(19(23)17(21)13-15)18(22-8-10-24-11-9-22)7-6-14-4-2-1-3-5-14/h1-5,12-13,18,23H,8-11H2
- Stored Murcko scaffold
- C(#CC(c1ccccc1)N2CCOCC2)c3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 17412513