Molecule card · MolClass #31794
26670328
26670328: 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
- 26670328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31794
- InChIKey
- JQDOHPBYHUNZKC-UHFFFAOYSA-N
- Canonical SMILES
- N=C4C=2C(CCCN3c1ccccc1SC=23)=NN4c5cccc(c5)S(=O)(=O)O
- Standard InChI
- InChI=1S/C19H16N4O3S2/c20-18-17-14(21-23(18)12-5-3-6-13(11-12)28(24,25)26)7-4-10-22-15-8-1-2-9-16(15)27-19(17)22/h1-3,5-6,8-9,11,20H,4,7,10H2,(H,24,25,26)
- Stored Murcko scaffold
- n1c2c(cn1-c3ccccc3)=C4Sc5ccccc5N4CCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.339
- 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 · 26670328