Molecule card · MolClass #32804
17411125
17411125: 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
- 17411125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32804
- InChIKey
- URVZOFCBPIYNEI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)CCc2cc(nnc23)SCc4c(cccc4Cl)Cl
- Standard InChI
- InChI=1S/C19H14Cl2N2S/c20-16-6-3-7-17(21)15(16)11-24-18-10-13-9-8-12-4-1-2-5-14(12)19(13)23-22-18/h1-7,10H,8-9,11H2
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCc2cc1SCc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.602
- 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 · 17411125