Molecule card · MolClass #35398
4261488
4261488: 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
- 4261488Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35398
- InChIKey
- WKMKYRJLSWOJLR-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1SCc2ccc(cc2)C(=O)OC)c3c(C)nc(N)s3
- Standard InChI
- InChI=1S/C18H19N5O2S2/c1-4-9-23-15(14-11(2)20-17(19)27-14)21-22-18(23)26-10-12-5-7-13(8-6-12)16(24)25-3/h4-8H,1,9-10H2,2-3H3,(H2,19,20)
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)-c3scnc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.984
- 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 · 4261488