Molecule card · MolClass #32675
17410554
17410554: 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
- 17410554Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32675
- InChIKey
- IKXBFHINRUWLOE-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(nc(n1)c2ccccc2)Sc3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C18H14Cl2N2OS/c1-23-11-13-10-16(24-15-9-5-8-14(19)17(15)20)22-18(21-13)12-6-3-2-4-7-12/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)Sc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.083
- 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 · 17410554