Molecule card · MolClass #35480
861421
861421: 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
- 861421Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35480
- InChIKey
- LKMSMQNVNZLANE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(c1cccnc1)n3(Cc2ccco2))c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C20H14Cl2N4O2S/c21-16-6-5-13(9-17(16)22)18(27)12-29-20-25-24-19(14-3-1-7-23-10-14)26(20)11-15-4-2-8-28-15/h1-10H,11-12H2
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n(c1SC[CH]c3ccccc3)Cc4occc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.553
- 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 · 861421