Molecule card · MolClass #30095
860992
860992: 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
- 860992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30095
- InChIKey
- ADIGOZZADWWZHJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccc(c1)c4nnc3n4(nc(c2ccco2)s3)
- Standard InChI
- InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)13-16-17-15-19(13)18-14(22-15)12-7-4-8-21-12/h3-9H,2H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4occc4
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.
- 860886#26674
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.106
- 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 · 860992