Molecule card · MolClass #35179
17409136
17409136: 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
- 17409136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35179
- InChIKey
- CSCMZLZYBBADLD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1c2nnc(o2)SCc3ccc(cc3)Cl)c4ccccc4
- Standard InChI
- InChI=1S/C22H16ClN3O2S/c23-17-12-10-15(11-13-17)14-29-22-26-25-21(28-22)18-8-4-5-9-19(18)24-20(27)16-6-2-1-3-7-16/h1-13H,14H2,(H,24,27)
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)-c3ccccc3N[CH]c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.682
- 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 · 17409136