Molecule card · MolClass #30788
14742169
14742169: 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
- 14742169Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30788
- InChIKey
- CJEDLMXRLJJSQO-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc1c4ccccc4(oc1c(n2)SCC(=O)c3cccs3)
- Standard InChI
- InChI=1S/C18H14N2O2S2/c1-2-15-19-16-11-6-3-4-7-13(11)22-17(16)18(20-15)24-10-12(21)14-8-5-9-23-14/h3-9H,2,10H2,1H3
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1SC[CH]c4sccc4
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
- 109.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.774
- 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 · 14742169