Molecule card · MolClass #35510
842263
842263: 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
- 842263Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35510
- InChIKey
- NDGVZFQMWIMEJP-UHFFFAOYSA-N
- Canonical SMILES
- COCCCn1c(nnc1SCC(=O)OC2CCCCC2)c3cccs3
- Standard InChI
- InChI=1S/C18H25N3O3S2/c1-23-11-6-10-21-17(15-9-5-12-25-15)19-20-18(21)26-13-16(22)24-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]OC2CCCCC2)-c3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.554
- 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 · 842263